(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C15H25N3O2 — CID 101076946

IUPAC(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C1CCCCC1)N(C)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H25N3O2/c1-11(12-6-4-3-5-7-12)18(2)14(15(19)20)8-13-9-16-10-17-13/h9-12,14H,3-8H2,1-2H3,(H,16,17)(H,19,20)/t11?,14-/m0/s1
InChIKeyMJNNFHXLEMHEJJ-IAXJKZSUSA-N
MW279.38 g/mol
LogP2.31
Rot. Bonds6

About (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 101076946) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID101076946
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C1CCCCC1)N(C)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H25N3O2/c1-11(12-6-4-3-5-7-12)18(2)14(15(19)20)8-13-9-16-10-17-13/h9-12,14H,3-8H2,1-2H3,(H,16,17)(H,19,20)/t11?,14-/m0/s1
InChIKeyMJNNFHXLEMHEJJ-IAXJKZSUSA-N
XLogP2.31
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclopentyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 174591742
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
CID 25153776
(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167
2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104873581
(2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one
CID 70395803
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167431123
(2R)-2-(cyclohexylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894418
(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide
CID 70049526
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 155230784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 101076946) is (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C1CCCCC1)N(C)[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is MJNNFHXLEMHEJJ-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(12-6-4-3-5-7-12)18(2)14(15(19)20)8-13-9-16-10-17-13/h9-12,14H,3-8H2,1-2H3,(H,16,17)(H,19,20)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 101076946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).