(2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid

C13H25NO2 — CID 122038991

IUPAC(2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid
SMILESCC(CN[C@@H](C)C(=O)O)CC1CCCCC1
InChIInChI=1S/C13H25NO2/c1-10(9-14-11(2)13(15)16)8-12-6-4-3-5-7-12/h10-12,14H,3-9H2,1-2H3,(H,15,16)/t10?,11-/m0/s1
InChIKeyRTXYJITVXQPKMK-DTIOYNMSSA-N
MW227.35 g/mol
LogP2.66
Rot. Bonds6

About (2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid

(2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid (PubChem CID 122038991) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid
PubChem CID122038991
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid
SMILESCC(CN[C@@H](C)C(=O)O)CC1CCCCC1
InChIInChI=1S/C13H25NO2/c1-10(9-14-11(2)13(15)16)8-12-6-4-3-5-7-12/h10-12,14H,3-9H2,1-2H3,(H,15,16)/t10?,11-/m0/s1
InChIKeyRTXYJITVXQPKMK-DTIOYNMSSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopentylmethylamino)propanoic acid
CID 61344306
2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid
CID 21257973
(2R)-2-[(3-cyclopentyl-2-methylpropanoyl)amino]propanoic acid
CID 103791111
3-cyclopentyl-N,2-dimethylpropan-1-amine
CID 62530877
(2R)-2-[2-(cyclohexylmethyl)butanoylamino]propanoic acid
CID 119244683
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978
(2S)-2-bromo-3-cyclohexylpropanoic acid
CID 58736783
N-(3-cyclohexyl-2-methylpropyl)cyclobutanamine
CID 114899134
6-cyclohexyl-5-methylhexanoic acid
CID 70072548
2-[2-(cyclopentylmethyl)butanoylamino]propanoic acid
CID 119225381
3-cyclopentyl-N-ethyl-2-methylpropan-1-amine
CID 62528074

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid (CID 122038991) is (2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid is CC(CN[C@@H](C)C(=O)O)CC1CCCCC1.
What is the InChIKey of (2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid?
The InChIKey is RTXYJITVXQPKMK-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(9-14-11(2)13(15)16)8-12-6-4-3-5-7-12/h10-12,14H,3-9H2,1-2H3,(H,15,16)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid?
(2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 122038991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).