(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid

C20H27N3O4 — CID 6353078

IUPAC(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCN(C(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C20H27N3O4/c24-18(22-17(20(26)27)13-14-5-2-1-3-6-14)15-8-11-23(12-9-15)19(25)16-7-4-10-21-16/h1-3,5-6,15-17,21H,4,7-13H2,(H,22,24)(H,26,27)/t16-,17-/m0/s1
InChIKeyKFXYINNMTCFQKL-IRXDYDNUSA-N
MW373.45 g/mol
LogP0.79
Rot. Bonds6

About (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 6353078) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID6353078
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCN(C(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C20H27N3O4/c24-18(22-17(20(26)27)13-14-5-2-1-3-6-14)15-8-11-23(12-9-15)19(25)16-7-4-10-21-16/h1-3,5-6,15-17,21H,4,7-13H2,(H,22,24)(H,26,27)/t16-,17-/m0/s1
InChIKeyKFXYINNMTCFQKL-IRXDYDNUSA-N
XLogP0.79
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride
CID 44663757
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2R)-2-[(1-benzoylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367535
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
(2R)-2-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 97271919
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(cyclobutanecarbonyl)piperidine-4-carboxamide
CID 72864947
(2R)-3-phenyl-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 104902032
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid (CID 6353078) is (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCN(C(=O)[C@@H]2CCCN2)CC1.
What is the InChIKey of (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is KFXYINNMTCFQKL-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-18(22-17(20(26)27)13-14-5-2-1-3-6-14)15-8-11-23(12-9-15)19(25)16-7-4-10-21-16/h1-3,5-6,15-17,21H,4,7-13H2,(H,22,24)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 373.45 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 6353078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).