(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid

C21H29N3O4 — CID 119366391

IUPAC(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCCN(C(=O)NC2CCCC2)C1
InChIInChI=1S/C21H29N3O4/c25-19(23-18(20(26)27)13-15-7-2-1-3-8-15)16-9-6-12-24(14-16)21(28)22-17-10-4-5-11-17/h1-3,7-8,16-18H,4-6,9-14H2,(H,22,28)(H,23,25)(H,26,27)/t16?,18-/m0/s1
InChIKeyJDFTWQDROIQSHZ-DAFXYXGESA-N
MW387.48 g/mol
LogP2.16
Rot. Bonds6

About (2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 119366391) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID119366391
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCCN(C(=O)NC2CCCC2)C1
InChIInChI=1S/C21H29N3O4/c25-19(23-18(20(26)27)13-15-7-2-1-3-8-15)16-9-6-12-24(14-16)21(28)22-17-10-4-5-11-17/h1-3,7-8,16-18H,4-6,9-14H2,(H,22,28)(H,23,25)(H,26,27)/t16?,18-/m0/s1
InChIKeyJDFTWQDROIQSHZ-DAFXYXGESA-N
XLogP2.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
(2R)-2-[(1-benzylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119367101
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
(3S)-1-N-cyclohexyl-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
CID 7435336
1-N-cyclopentyl-3-N-[1-(4-hydroxyphenyl)propan-2-yl]piperidine-1,3-dicarboxamide
CID 136516183
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 39995976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 119366391) is (2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCCN(C(=O)NC2CCCC2)C1.
What is the InChIKey of (2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is JDFTWQDROIQSHZ-DAFXYXGESA-N. The full InChI is InChI=1S/C21H29N3O4/c25-19(23-18(20(26)27)13-15-7-2-1-3-8-15)16-9-6-12-24(14-16)21(28)22-17-10-4-5-11-17/h1-3,7-8,16-18H,4-6,9-14H2,(H,22,28)(H,23,25)(H,26,27)/t16?,18-/m0/s1.
What are the key properties of (2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 387.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).