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

C14H21N3O3S — CID 119319639

IUPAC(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
SMILESCNC(=O)COc1ccc(NC(=O)[C@@H](N)CCSC)cc1
InChIInChI=1S/C14H21N3O3S/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)/t12-/m0/s1
InChIKeyQGSWTXSOFSLALX-LBPRGKRZSA-N
MW311.41 g/mol
LogP0.83
Rot. Bonds8

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

(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide (PubChem CID 119319639) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
PubChem CID119319639
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
SMILESCNC(=O)COc1ccc(NC(=O)[C@@H](N)CCSC)cc1
InChIInChI=1S/C14H21N3O3S/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)/t12-/m0/s1
InChIKeyQGSWTXSOFSLALX-LBPRGKRZSA-N
XLogP0.83
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide 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
(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
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
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide (CID 119319639) is (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide is CNC(=O)COc1ccc(NC(=O)[C@@H](N)CCSC)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide?
The InChIKey is QGSWTXSOFSLALX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3S/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)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide has a molecular weight of 311.41 g/mol, XLogP of 0.83, 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 is sourced from PubChem (CID 119319639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).