(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid

C20H26N2O6 — CID 141117139

IUPAC(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid
SMILESO=CC[C@@H](C(=O)O)N(NC(=O)OCc1ccccc1)C(=O)CCC1CCCC1
InChIInChI=1S/C20H26N2O6/c23-13-12-17(19(25)26)22(18(24)11-10-15-6-4-5-7-15)21-20(27)28-14-16-8-2-1-3-9-16/h1-3,8-9,13,15,17H,4-7,10-12,14H2,(H,21,27)(H,25,26)/t17-/m0/s1
InChIKeyNBPPNIZGOTYFSC-KRWDZBQOSA-N
MW390.44 g/mol
LogP2.67
Rot. Bonds9

About (2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid

(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid (PubChem CID 141117139) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid
PubChem CID141117139
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid
SMILESO=CC[C@@H](C(=O)O)N(NC(=O)OCc1ccccc1)C(=O)CCC1CCCC1
InChIInChI=1S/C20H26N2O6/c23-13-12-17(19(25)26)22(18(24)11-10-15-6-4-5-7-15)21-20(27)28-14-16-8-2-1-3-9-16/h1-3,8-9,13,15,17H,4-7,10-12,14H2,(H,21,27)(H,25,26)/t17-/m0/s1
InChIKeyNBPPNIZGOTYFSC-KRWDZBQOSA-N
XLogP2.67
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 58017413
benzyl N-[3-cyclopentylpropanoyl-[(2R)-2-ethoxy-5-oxooxolan-2-yl]amino]carbamate
CID 69324450
benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate
CID 139683849
tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate
CID 175380377
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
benzyl N-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
benzyl N-[(3S)-3-amino-4-cyclopentylbutyl]carbamate
CID 141177853
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid (CID 141117139) is (2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid is O=CC[C@@H](C(=O)O)N(NC(=O)OCc1ccccc1)C(=O)CCC1CCCC1.
What is the InChIKey of (2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid?
The InChIKey is NBPPNIZGOTYFSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O6/c23-13-12-17(19(25)26)22(18(24)11-10-15-6-4-5-7-15)21-20(27)28-14-16-8-2-1-3-9-16/h1-3,8-9,13,15,17H,4-7,10-12,14H2,(H,21,27)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid?
(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid has a molecular weight of 390.44 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid is sourced from PubChem (CID 141117139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).