methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride

C15H23ClN2O4S — CID 119311109

IUPACmethyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride
SMILESCOC(=O)CCOc1ccc(NC(=O)[C@@H](N)CCSC)cc1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-20-14(18)7-9-21-12-5-3-11(4-6-12)17-15(19)13(16)8-10-22-2;/h3-6,13H,7-10,16H2,1-2H3,(H,17,19);1H/t13-;/m0./s1
InChIKeyPRDKEUVEGHOCMX-ZOWNYOTGSA-N
MW362.88 g/mol
LogP2.07
Rot. Bonds9

About methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride

methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride (PubChem CID 119311109) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride
PubChem CID119311109
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Namemethyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride
SMILESCOC(=O)CCOc1ccc(NC(=O)[C@@H](N)CCSC)cc1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-20-14(18)7-9-21-12-5-3-11(4-6-12)17-15(19)13(16)8-10-22-2;/h3-6,13H,7-10,16H2,1-2H3,(H,17,19);1H/t13-;/m0./s1
InChIKeyPRDKEUVEGHOCMX-ZOWNYOTGSA-N
XLogP2.07
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride 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

(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119319638
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 119319639
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114
2-amino-N-[4-(2-methoxyethoxy)phenyl]pentanamide;hydrochloride
CID 119289402
(2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119298693
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
methyl 2-[4-[(2-amino-3-methoxypropanoyl)amino]phenoxy]acetate
CID 81083437
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
2-amino-3-methoxy-N-[4-[3-(methylamino)-3-oxopropoxy]phenyl]propanamide;hydrochloride
CID 120989161
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483
(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide
CID 119868241
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride (CID 119311109) is methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride is COC(=O)CCOc1ccc(NC(=O)[C@@H](N)CCSC)cc1.Cl.
What is the InChIKey of methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride?
The InChIKey is PRDKEUVEGHOCMX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-20-14(18)7-9-21-12-5-3-11(4-6-12)17-15(19)13(16)8-10-22-2;/h3-6,13H,7-10,16H2,1-2H3,(H,17,19);1H/t13-;/m0./s1.
What are the key properties of methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride?
methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride is sourced from PubChem (CID 119311109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).