(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride

C21H27ClN2O3 — CID 69433167

IUPAC(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride
SMILESCC1CCC([C@](C)(NC(=O)c2cc3ccccc3cc2N)C(=O)O)CC1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-13-7-9-16(10-8-13)21(2,20(25)26)23-19(24)17-11-14-5-3-4-6-15(14)12-18(17)22;/h3-6,11-13,16H,7-10,22H2,1-2H3,(H,23,24)(H,25,26);1H/t13?,16?,21-;/m0./s1
InChIKeyOANBQZJAEFCBQW-FOVMTTCFSA-N
MW390.91 g/mol
LogP4.24
Rot. Bonds4

About (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride

(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride (PubChem CID 69433167) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride
PubChem CID69433167
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride
SMILESCC1CCC([C@](C)(NC(=O)c2cc3ccccc3cc2N)C(=O)O)CC1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-13-7-9-16(10-8-13)21(2,20(25)26)23-19(24)17-11-14-5-3-4-6-15(14)12-18(17)22;/h3-6,11-13,16H,7-10,22H2,1-2H3,(H,23,24)(H,25,26);1H/t13?,16?,21-;/m0./s1
InChIKeyOANBQZJAEFCBQW-FOVMTTCFSA-N
XLogP4.24
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-2-(naphthalene-1-carbonylamino)propanoic acid
CID 43341305
3-amino-N-(1-hydroxy-2-methylpropan-2-yl)naphthalene-2-carboxamide
CID 61209365
2-[(4-amino-3-methylbenzoyl)amino]-2-cyclopropylpropanoic acid
CID 61160610
(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)propanoic acid
CID 93298046
2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]propanoic acid
CID 113352876
2-cyclopropyl-2-[[2-[2-(methylamino)ethyl]benzoyl]amino]propanoic acid
CID 104547660
3-amino-N-(cyclobutylmethyl)naphthalene-2-carboxamide
CID 61209356
methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride
CID 57450480
2-[(2-bromo-4-fluorobenzoyl)amino]-2-cyclopropylpropanoic acid
CID 43163063
2-[(2-amino-2-phenylpropanoyl)amino]-2-cyclopropylpropanoic acid
CID 62487893
2-[(3-chloropyridine-4-carbonyl)amino]-2-cyclopropylpropanoic acid
CID 66464958
2-cyclopropyl-2-[[4-(dimethylamino)benzoyl]amino]propanoic acid
CID 43163018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride (CID 69433167) is (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride is CC1CCC([C@](C)(NC(=O)c2cc3ccccc3cc2N)C(=O)O)CC1.Cl.
What is the InChIKey of (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride?
The InChIKey is OANBQZJAEFCBQW-FOVMTTCFSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-13-7-9-16(10-8-13)21(2,20(25)26)23-19(24)17-11-14-5-3-4-6-15(14)12-18(17)22;/h3-6,11-13,16H,7-10,22H2,1-2H3,(H,23,24)(H,25,26);1H/t13?,16?,21-;/m0./s1.
What are the key properties of (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride?
(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4-methylcyclohexyl)propanoic acid;hydrochloride is sourced from PubChem (CID 69433167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).