(3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C24H28N2O7 — CID 67746829

IUPAC(3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)CCCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H28N2O7/c27-20(28)13-7-8-14-25-22(29)21(19(23(30)31)15-17-9-3-1-4-10-17)26-24(32)33-16-18-11-5-2-6-12-18/h1-6,9-12,19,21H,7-8,13-16H2,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t19?,21-/m0/s1
InChIKeyUGXYHVWRMFHPCA-QWAKEFERSA-N
MW456.50 g/mol
LogP2.60
Rot. Bonds13

About (3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 67746829) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is (3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID67746829
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name(3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)CCCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H28N2O7/c27-20(28)13-7-8-14-25-22(29)21(19(23(30)31)15-17-9-3-1-4-10-17)26-24(32)33-16-18-11-5-2-6-12-18/h1-6,9-12,19,21H,7-8,13-16H2,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t19?,21-/m0/s1
InChIKeyUGXYHVWRMFHPCA-QWAKEFERSA-N
XLogP2.60
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
(3S)-4-[[(1S)-1-aminoethyl]amino]-2-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57083743
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70524923
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
CID 67831339
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 67746829) is (3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is O=C(O)CCCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is UGXYHVWRMFHPCA-QWAKEFERSA-N. The full InChI is InChI=1S/C24H28N2O7/c27-20(28)13-7-8-14-25-22(29)21(19(23(30)31)15-17-9-3-1-4-10-17)26-24(32)33-16-18-11-5-2-6-12-18/h1-6,9-12,19,21H,7-8,13-16H2,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t19?,21-/m0/s1.
What are the key properties of (3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 456.50 g/mol, XLogP of 2.60, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 67746829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).