(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid

C16H22N2O3 — CID 103869014

IUPAC(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
SMILESNC1CCCCC1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c17-13-9-5-4-8-12(13)15(19)18-14(16(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10,17H2,(H,18,19)(H,20,21)/t12?,13?,14-/m1/s1
InChIKeyKPNHXMHLSPTJSQ-JXQTWKCFSA-N
MW290.36 g/mol
LogP1.32
Rot. Bonds5

About (2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid

(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 103869014) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
PubChem CID103869014
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
SMILESNC1CCCCC1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c17-13-9-5-4-8-12(13)15(19)18-14(16(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10,17H2,(H,18,19)(H,20,21)/t12?,13?,14-/m1/s1
InChIKeyKPNHXMHLSPTJSQ-JXQTWKCFSA-N
XLogP1.32
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)cyclohexane-1-carboxamide
CID 64824862
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381
2-[(2-aminocyclopentanecarbonyl)amino]-3-hydroxypropanoic acid
CID 64824798
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
(2S)-2-[(2-methyloxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 79750162
(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70478898
2-amino-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
CID 79001242
2-[(2-aminocyclopentanecarbonyl)amino]-2-phenylacetic acid
CID 64822644
(2R)-5-amino-2-[(2-aminocyclohexanecarbonyl)amino]-5-oxopentanoic acid
CID 107830206
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid (CID 103869014) is (2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid is NC1CCCCC1C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is KPNHXMHLSPTJSQ-JXQTWKCFSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-13-9-5-4-8-12(13)15(19)18-14(16(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10,17H2,(H,18,19)(H,20,21)/t12?,13?,14-/m1/s1.
What are the key properties of (2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 103869014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).