(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide

C12H17FN2O2S — CID 54967553

IUPAC(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cc(F)ccc1NC(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H17FN2O2S/c1-17-11-7-8(13)3-4-10(11)15-12(16)9(14)5-6-18-2/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyMNBDRTTVHILONW-VIFPVBQESA-N
MW272.34 g/mol
LogP1.85
Rot. Bonds6

About (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 54967553) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide
PubChem CID54967553
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cc(F)ccc1NC(=O)[C@@H](N)CCSC
InChIInChI=1S/C12H17FN2O2S/c1-17-11-7-8(13)3-4-10(11)15-12(16)9(14)5-6-18-2/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyMNBDRTTVHILONW-VIFPVBQESA-N
XLogP1.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-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-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 119320409
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
CID 104907468
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61149301
2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 76892783
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910096
(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 104908920
benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate
CID 114274759
(2R)-2-amino-N-(4-fluoro-2-methoxyphenyl)-3-methylbutanamide
CID 79013529
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide
CID 103413900
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606
(2S)-2-amino-N-(2-ethoxyphenyl)-4-methylsulfanylbutanamide
CID 22691913
2-amino-N-(2-ethoxy-4-fluorophenyl)pentanamide;hydrochloride
CID 119286704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide (CID 54967553) is (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide is COc1cc(F)ccc1NC(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is MNBDRTTVHILONW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-17-11-7-8(13)3-4-10(11)15-12(16)9(14)5-6-18-2/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 272.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 54967553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).