(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride

C14H22ClN3O3S — CID 119319638

IUPAC(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCNC(=O)COc1ccc(NC(=O)[C@@H](N)CCSC)cc1.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-16-13(18)9-20-11-5-3-10(4-6-11)17-14(19)12(15)7-8-21-2;/h3-6,12H,7-9,15H2,1-2H3,(H,16,18)(H,17,19);1H/t12-;/m0./s1
InChIKeyXESQVETVPWFMPZ-YDALLXLXSA-N
MW347.87 g/mol
LogP1.25
Rot. Bonds8

About (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119319638) has the molecular formula C14H22ClN3O3S and a molecular weight of 347.87 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119319638
Molecular FormulaC14H22ClN3O3S
Molecular Weight347.87 g/mol
Exact Mass347.11
IUPAC Name(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCNC(=O)COc1ccc(NC(=O)[C@@H](N)CCSC)cc1.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-16-13(18)9-20-11-5-3-10(4-6-11)17-14(19)12(15)7-8-21-2;/h3-6,12H,7-9,15H2,1-2H3,(H,16,18)(H,17,19);1H/t12-;/m0./s1
InChIKeyXESQVETVPWFMPZ-YDALLXLXSA-N
XLogP1.25
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 119319639
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride
CID 119311109
(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-4-methylsulfanylbutanamide
CID 119289681
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
4-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]pentanamide
CID 120562385
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483
(2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119298693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119319638) is (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride is CNC(=O)COc1ccc(NC(=O)[C@@H](N)CCSC)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is XESQVETVPWFMPZ-YDALLXLXSA-N. The full InChI is InChI=1S/C14H21N3O3S.ClH/c1-16-13(18)9-20-11-5-3-10(4-6-11)17-14(19)12(15)7-8-21-2;/h3-6,12H,7-9,15H2,1-2H3,(H,16,18)(H,17,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119319638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).