methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride

C16H25ClN2O3S — CID 119318307

IUPACmethyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
SMILESCCCC(N)C(=O)NC(CC(=O)OC)c1ccc(SC)cc1.Cl
InChIInChI=1S/C16H24N2O3S.ClH/c1-4-5-13(17)16(20)18-14(10-15(19)21-2)11-6-8-12(22-3)9-7-11;/h6-9,13-14H,4-5,10,17H2,1-3H3,(H,18,20);1H
InChIKeyZXAQNQDJJKRLRF-UHFFFAOYSA-N
MW360.91 g/mol
LogP2.68
Rot. Bonds8

About methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride

methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride (PubChem CID 119318307) has the molecular formula C16H25ClN2O3S and a molecular weight of 360.91 g/mol. Its IUPAC name is methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
PubChem CID119318307
Molecular FormulaC16H25ClN2O3S
Molecular Weight360.91 g/mol
Exact Mass360.13
IUPAC Namemethyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
SMILESCCCC(N)C(=O)NC(CC(=O)OC)c1ccc(SC)cc1.Cl
InChIInChI=1S/C16H24N2O3S.ClH/c1-4-5-13(17)16(20)18-14(10-15(19)21-2)11-6-8-12(22-3)9-7-11;/h6-9,13-14H,4-5,10,17H2,1-3H3,(H,18,20);1H
InChIKeyZXAQNQDJJKRLRF-UHFFFAOYSA-N
XLogP2.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119318306
ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate
CID 119307170
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774586
2-amino-N-[1-(4-methoxyphenyl)propyl]pentanamide;hydrochloride
CID 119271194
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 120630951
2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119302802
(2S)-2-amino-N-[1-(4-methylphenyl)propyl]pentanamide
CID 107568564
methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774570
cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893366
cis-(1S,2R)-2-[[(1R)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893368
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride (CID 119318307) is methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride is CCCC(N)C(=O)NC(CC(=O)OC)c1ccc(SC)cc1.Cl.
What is the InChIKey of methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
The InChIKey is ZXAQNQDJJKRLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S.ClH/c1-4-5-13(17)16(20)18-14(10-15(19)21-2)11-6-8-12(22-3)9-7-11;/h6-9,13-14H,4-5,10,17H2,1-3H3,(H,18,20);1H.
What are the key properties of methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride has a molecular weight of 360.91 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 119318307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).