(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid

C16H21N3O4 — CID 125149297

IUPAC(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)N1CCC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C16H21N3O4/c17-16(23)19-8-4-7-12(10-19)14(20)18-13(15(21)22)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H2,17,23)(H,18,20)(H,21,22)/t12-,13+/m0/s1
InChIKeyUJKTZYLYXSWWGA-QWHCGFSZSA-N
MW319.36 g/mol
LogP0.59
Rot. Bonds5

About (2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 125149297) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID125149297
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)N1CCC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C16H21N3O4/c17-16(23)19-8-4-7-12(10-19)14(20)18-13(15(21)22)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H2,17,23)(H,18,20)(H,21,22)/t12-,13+/m0/s1
InChIKeyUJKTZYLYXSWWGA-QWHCGFSZSA-N
XLogP0.59
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825
(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366391
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
(2R)-2-[(1-benzylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119367101
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-2-[(1-carbamoylpiperidine-3-carbonyl)amino]-4-hydroxybutanoic acid
CID 114005009
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-2-phenylacetic acid
CID 125148264
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
(3S)-3-N-benzylpiperidine-1,3-dicarboxamide
CID 9070998
methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 39995976
methyl (2S)-3-phenyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 38031986

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 125149297) is (2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid is NC(=O)N1CCC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)C1.
What is the InChIKey of (2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is UJKTZYLYXSWWGA-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21N3O4/c17-16(23)19-8-4-7-12(10-19)14(20)18-13(15(21)22)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H2,17,23)(H,18,20)(H,21,22)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 319.36 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 125149297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).