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CHEBI:43507 - 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID

Default Structure
ChEBI IDCHEBI:43507
ChEBI Name2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC27H33N3O9
Net Charge0
Average Mass543.573
Monoisotopic Mass543.22168
SMILES[H]OC(=O)C([H])(Oc1c([H])c([H])c(C([H])([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H])C(=O)O[H]
InChIInChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m0/s1
InChIKeyBKONADSQADEJJP-SFTDATJTSA-N
ChEBI Ontology
Outgoing Relation(s)
2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID (CHEBI:43507) is a unclassifieds (CHEBI:27189)
Synonyms  Source
2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACIDPDBeChem
{4-[(2S)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}propanedioic acidPDBeChem
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