4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid

C28H27N3O6 — CID 70270395

IUPAC4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid
SMILESNN1C(=O)[C@H](C(=O)[C@H](Cc2ccccc2)NC(=O)CCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H27N3O6/c29-31-26(34)24(27(31)37-21-14-12-20(13-15-21)28(35)36)25(33)22(17-19-9-5-2-6-10-19)30-23(32)16-11-18-7-3-1-4-8-18/h1-10,12-15,22,24,27H,11,16-17,29H2,(H,30,32)(H,35,36)/t22-,24-,27-/m0/s1
InChIKeyLCSZNDNDCVDLJR-DPPGTGKWSA-N
MW501.54 g/mol
LogP2.35
Rot. Bonds11

About 4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid

4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid (PubChem CID 70270395) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid
PubChem CID70270395
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Name4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid
SMILESNN1C(=O)[C@H](C(=O)[C@H](Cc2ccccc2)NC(=O)CCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H27N3O6/c29-31-26(34)24(27(31)37-21-14-12-20(13-15-21)28(35)36)25(33)22(17-19-9-5-2-6-10-19)30-23(32)16-11-18-7-3-1-4-8-18/h1-10,12-15,22,24,27H,11,16-17,29H2,(H,30,32)(H,35,36)/t22-,24-,27-/m0/s1
InChIKeyLCSZNDNDCVDLJR-DPPGTGKWSA-N
XLogP2.35
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
phosphanyliminophosphanyl (2R)-3-phenyl-2-(3-phenylpropanoylamino)propanoate
CID 58940069
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid
CID 119185222
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid
CID 119184094
benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate
CID 139397639
(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
CID 118234452
(2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 57060080
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid (CID 70270395) is 4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid is NN1C(=O)[C@H](C(=O)[C@H](Cc2ccccc2)NC(=O)CCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid?
The InChIKey is LCSZNDNDCVDLJR-DPPGTGKWSA-N. The full InChI is InChI=1S/C28H27N3O6/c29-31-26(34)24(27(31)37-21-14-12-20(13-15-21)28(35)36)25(33)22(17-19-9-5-2-6-10-19)30-23(32)16-11-18-7-3-1-4-8-18/h1-10,12-15,22,24,27H,11,16-17,29H2,(H,30,32)(H,35,36)/t22-,24-,27-/m0/s1.
What are the key properties of 4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid?
4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid has a molecular weight of 501.54 g/mol, XLogP of 2.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-1-amino-4-oxo-3-[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]azetidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 70270395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).