(2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid

C25H30ClN3O4 — CID 154808192

IUPAC(2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(CC(CNC(=O)C1CCNCC1)c1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H30ClN3O4/c26-21-8-6-18(7-9-21)20(16-28-24(31)19-10-12-27-13-11-19)15-23(30)29-22(25(32)33)14-17-4-2-1-3-5-17/h1-9,19-20,22,27H,10-16H2,(H,28,31)(H,29,30)(H,32,33)/t20?,22-/m0/s1
InChIKeyGRURDKDQFPEECO-IAXKEJLGSA-N
MW471.99 g/mol
LogP2.74
Rot. Bonds10

About (2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid (PubChem CID 154808192) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is (2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid
PubChem CID154808192
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name(2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(CC(CNC(=O)C1CCNCC1)c1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H30ClN3O4/c26-21-8-6-18(7-9-21)20(16-28-24(31)19-10-12-27-13-11-19)15-23(30)29-22(25(32)33)14-17-4-2-1-3-5-17/h1-9,19-20,22,27H,10-16H2,(H,28,31)(H,29,30)(H,32,33)/t20?,22-/m0/s1
InChIKeyGRURDKDQFPEECO-IAXKEJLGSA-N
XLogP2.74
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
N-(2-phenylbutyl)piperidine-4-carboxamide;hydrochloride
CID 119271710
(2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride
CID 44668034
N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide
CID 125440898
2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 134280790
4-phenyl-2-(piperidine-4-carbonylamino)butanoic acid
CID 114917637
N-benzylpiperidine-4-carboxamide
CID 3868064
N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 74889868
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 134280822
(2R)-3-phenyl-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 104902032
2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
CID 120684248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid (CID 154808192) is (2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid is O=C(CC(CNC(=O)C1CCNCC1)c1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GRURDKDQFPEECO-IAXKEJLGSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c26-21-8-6-18(7-9-21)20(16-28-24(31)19-10-12-27-13-11-19)15-23(30)29-22(25(32)33)14-17-4-2-1-3-5-17/h1-9,19-20,22,27H,10-16H2,(H,28,31)(H,29,30)(H,32,33)/t20?,22-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 471.99 g/mol, XLogP of 2.74, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 154808192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).