(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid

C16H22N2O3 — CID 104901968

IUPAC(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NC(=O)N1CCCCCC1
InChIInChI=1S/C16H22N2O3/c19-15(20)14(12-13-8-4-3-5-9-13)17-16(21)18-10-6-1-2-7-11-18/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,17,21)(H,19,20)/t14-/m1/s1
InChIKeyQHFIDJBOIIDUKU-CQSZACIVSA-N
MW290.36 g/mol
LogP2.27
Rot. Bonds4

About (2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid

(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid (PubChem CID 104901968) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
PubChem CID104901968
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NC(=O)N1CCCCCC1
InChIInChI=1S/C16H22N2O3/c19-15(20)14(12-13-8-4-3-5-9-13)17-16(21)18-10-6-1-2-7-11-18/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,17,21)(H,19,20)/t14-/m1/s1
InChIKeyQHFIDJBOIIDUKU-CQSZACIVSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 4869509
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
N-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidine-1-carboxamide
CID 113224124
2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 106315741
N-(1-phenyl-3-sulfanylpropan-2-yl)pyrrolidine-1-carboxamide
CID 22905459
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366391
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444
2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylhydrazinyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]piperidine-1-carboxamide
CID 118731992

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid (CID 104901968) is (2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)NC(=O)N1CCCCCC1.
What is the InChIKey of (2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid?
The InChIKey is QHFIDJBOIIDUKU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(20)14(12-13-8-4-3-5-9-13)17-16(21)18-10-6-1-2-7-11-18/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,17,21)(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid?
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 104901968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).