(2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid

C21H26N2O2 — CID 122037559

IUPAC(2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid
SMILESCc1cccnc1C1CCCC(N[C@@H](Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C21H26N2O2/c1-15-7-6-12-22-20(15)17-10-5-11-18(14-17)23-19(21(24)25)13-16-8-3-2-4-9-16/h2-4,6-9,12,17-19,23H,5,10-11,13-14H2,1H3,(H,24,25)/t17?,18?,19-/m0/s1
InChIKeyOZJKJHQHZZGNCH-ACBHZAAOSA-N
MW338.45 g/mol
LogP3.70
Rot. Bonds6

About (2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid (PubChem CID 122037559) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid
PubChem CID122037559
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid
SMILESCc1cccnc1C1CCCC(N[C@@H](Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C21H26N2O2/c1-15-7-6-12-22-20(15)17-10-5-11-18(14-17)23-19(21(24)25)13-16-8-3-2-4-9-16/h2-4,6-9,12,17-19,23H,5,10-11,13-14H2,1H3,(H,24,25)/t17?,18?,19-/m0/s1
InChIKeyOZJKJHQHZZGNCH-ACBHZAAOSA-N
XLogP3.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[3-(4-fluorophenyl)cyclobutyl]amino]-3-phenylpropanoic acid
CID 122037960
(2R)-2-[(3-benzylcyclopentyl)amino]-3-phenylpropanoic acid
CID 122037860
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexyl)amino]propanoic acid
CID 122037958
(2R)-2-[[3-(3-fluorophenyl)cyclobutyl]amino]-3-phenylpropanoic acid
CID 122037914
(2S)-3-phenyl-2-[[3-[4-(trifluoromethyl)phenyl]cyclopentyl]amino]propanoic acid
CID 122037539
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
2-(cyclopentylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 18352519
2-[[3-(2-methylphenyl)cyclobutyl]amino]pentanoic acid
CID 122039850
2-(cyclopropylamino)-3-(4-ethylphenyl)propanoic acid
CID 112514377
2-(cyclopropylamino)-3-phenylpropanamide
CID 60796180
(2S)-2-[(2-oxooxolan-3-yl)amino]-3-phenylpropanoic acid
CID 18635454
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid (CID 122037559) is (2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid is Cc1cccnc1C1CCCC(N[C@@H](Cc2ccccc2)C(=O)O)C1.
What is the InChIKey of (2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid?
The InChIKey is OZJKJHQHZZGNCH-ACBHZAAOSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-7-6-12-22-20(15)17-10-5-11-18(14-17)23-19(21(24)25)13-16-8-3-2-4-9-16/h2-4,6-9,12,17-19,23H,5,10-11,13-14H2,1H3,(H,24,25)/t17?,18?,19-/m0/s1.
What are the key properties of (2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid has a molecular weight of 338.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122037559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).