methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride

C16H25ClN2O3 — CID 120609137

IUPACmethyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
SMILESCOC(=O)C(CC(C)C)NC(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-11(2)10-14(16(20)21-3)18-15(19)9-8-12-6-4-5-7-13(12)17;/h4-7,11,14H,8-10,17H2,1-3H3,(H,18,19);1H
InChIKeyFAIBHSXMSUBHAK-UHFFFAOYSA-N
MW328.84 g/mol
LogP2.33
Rot. Bonds7

About methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride

methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride (PubChem CID 120609137) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
PubChem CID120609137
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Namemethyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
SMILESCOC(=O)C(CC(C)C)NC(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-11(2)10-14(16(20)21-3)18-15(19)9-8-12-6-4-5-7-13(12)17;/h4-7,11,14H,8-10,17H2,1-3H3,(H,18,19);1H
InChIKeyFAIBHSXMSUBHAK-UHFFFAOYSA-N
XLogP2.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
CID 107273028
3-(2-aminophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 107272981
methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
CID 107329581
3-(2-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 107273207
2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride
CID 120609968
2-[3-(2-aminophenyl)propanoylamino]-N-tert-butylpropanamide;hydrochloride
CID 120609736
3-(2-aminophenyl)-N-(5-hydroxypentan-2-yl)propanamide
CID 107273243
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethylpropanamide
CID 61466661

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride?
The IUPAC name of methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride (CID 120609137) is methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride.
What is the SMILES notation for methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride?
The canonical SMILES for methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride is COC(=O)C(CC(C)C)NC(=O)CCc1ccccc1N.Cl.
What is the InChIKey of methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride?
The InChIKey is FAIBHSXMSUBHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-11(2)10-14(16(20)21-3)18-15(19)9-8-12-6-4-5-7-13(12)17;/h4-7,11,14H,8-10,17H2,1-3H3,(H,18,19);1H.
What are the key properties of methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride?
methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 120609137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).