(3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid

C31H32N6O9 — CID 142666751

IUPAC(3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)Nc1ccc(C=NNC(=O)OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H32N6O9/c1-45-29(42)27(22-10-6-3-7-11-22)36-28(41)24(16-26(39)40)35-25(38)18-32-30(43)34-23-14-12-20(13-15-23)17-33-37-31(44)46-19-21-8-4-2-5-9-21/h2-15,17,24,27H,16,18-19H2,1H3,(H,35,38)(H,36,41)(H,37,44)(H,39,40)(H2,32,34,43)/t24-,27-/m0/s1
InChIKeyAVOOXRMOUPJLKK-IGKIAQTJSA-N
MW632.63 g/mol
LogP2.06
Rot. Bonds14

About (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid

(3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid (PubChem CID 142666751) has the molecular formula C31H32N6O9 and a molecular weight of 632.63 g/mol. Its IUPAC name is (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid
PubChem CID142666751
Molecular FormulaC31H32N6O9
Molecular Weight632.63 g/mol
Exact Mass632.22
IUPAC Name(3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)Nc1ccc(C=NNC(=O)OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H32N6O9/c1-45-29(42)27(22-10-6-3-7-11-22)36-28(41)24(16-26(39)40)35-25(38)18-32-30(43)34-23-14-12-20(13-15-23)17-33-37-31(44)46-19-21-8-4-2-5-9-21/h2-15,17,24,27H,16,18-19H2,1H3,(H,35,38)(H,36,41)(H,37,44)(H,39,40)(H2,32,34,43)/t24-,27-/m0/s1
InChIKeyAVOOXRMOUPJLKK-IGKIAQTJSA-N
XLogP2.06
TPSA213.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 52.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 142666742
(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid
CID 15234496
benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794
4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 23291014
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136986984
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate
CID 23278823
benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126008824
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid?
The IUPAC name of (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid (CID 142666751) is (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid is COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)Nc1ccc(C=NNC(=O)OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid?
The InChIKey is AVOOXRMOUPJLKK-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H32N6O9/c1-45-29(42)27(22-10-6-3-7-11-22)36-28(41)24(16-26(39)40)35-25(38)18-32-30(43)34-23-14-12-20(13-15-23)17-33-37-31(44)46-19-21-8-4-2-5-9-21/h2-15,17,24,27H,16,18-19H2,1H3,(H,35,38)(H,36,41)(H,37,44)(H,39,40)(H2,32,34,43)/t24-,27-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid?
(3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid has a molecular weight of 632.63 g/mol, XLogP of 2.06, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid is sourced from PubChem (CID 142666751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).