(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid

C16H22N2O3 — CID 104902026

IUPAC(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
SMILESNC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c17-13-8-6-12(7-9-13)15(19)18-14(16(20)21)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,17H2,(H,18,19)(H,20,21)/t12?,13?,14-/m1/s1
InChIKeyDRMAJAMBABITTQ-JXQTWKCFSA-N
MW290.36 g/mol
LogP1.32
Rot. Bonds5

About (2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid

(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 104902026) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
PubChem CID104902026
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
SMILESNC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c17-13-8-6-12(7-9-13)15(19)18-14(16(20)21)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,17H2,(H,18,19)(H,20,21)/t12?,13?,14-/m1/s1
InChIKeyDRMAJAMBABITTQ-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-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869014
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid (CID 104902026) is (2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid is NC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is DRMAJAMBABITTQ-JXQTWKCFSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-13-8-6-12(7-9-13)15(19)18-14(16(20)21)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,17H2,(H,18,19)(H,20,21)/t12?,13?,14-/m1/s1.
What are the key properties of (2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(4-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-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 104902026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).