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

C20H29NO3 — CID 14233114

IUPAC(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C20H29NO3/c1-2-3-7-15-10-12-17(13-11-15)19(22)21-18(20(23)24)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,2-3,7,10-14H2,1H3,(H,21,22)(H,23,24)/t15?,17?,18-/m1/s1
InChIKeyPVOMKYBSCRQMHQ-VMWRSERWSA-N
MW331.46 g/mol
LogP3.80
Rot. Bonds8

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

(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 14233114) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
PubChem CID14233114
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C20H29NO3/c1-2-3-7-15-10-12-17(13-11-15)19(22)21-18(20(23)24)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,2-3,7,10-14H2,1H3,(H,21,22)(H,23,24)/t15?,17?,18-/m1/s1
InChIKeyPVOMKYBSCRQMHQ-VMWRSERWSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]pentanoic acid
CID 107563614
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902528
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 108744479
2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 126843797
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid (CID 14233114) is (2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid is CCCCC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is PVOMKYBSCRQMHQ-VMWRSERWSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-3-7-15-10-12-17(13-11-15)19(22)21-18(20(23)24)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,2-3,7,10-14H2,1H3,(H,21,22)(H,23,24)/t15?,17?,18-/m1/s1.
What are the key properties of (2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 331.46 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 14233114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).