(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide

C12H17ClN2O2S — CID 107621717

IUPAC(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cc(NC(=O)[C@@H](N)CCSC)ccc1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-17-11-7-8(3-4-9(11)13)15-12(16)10(14)5-6-18-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyTWMURJXJLFEXTF-JTQLQIEISA-N
MW288.80 g/mol
LogP2.37
Rot. Bonds6

About (2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 107621717) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
PubChem CID107621717
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cc(NC(=O)[C@@H](N)CCSC)ccc1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-17-11-7-8(3-4-9(11)13)15-12(16)10(14)5-6-18-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyTWMURJXJLFEXTF-JTQLQIEISA-N
XLogP2.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119286170
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907146
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
CID 104907294
2-chloro-N-(4-chloro-3-methoxyphenyl)propanamide
CID 107621348
4-amino-N-(4-chloro-3-methoxyphenyl)pentanamide
CID 107621685
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
(2R)-2-amino-N-(6-methoxy-3-pyridinyl)-4-methylsulfanylbutanamide
CID 104906808
(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119334441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide (CID 107621717) is (2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide is COc1cc(NC(=O)[C@@H](N)CCSC)ccc1Cl.
What is the InChIKey of (2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is TWMURJXJLFEXTF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-17-11-7-8(3-4-9(11)13)15-12(16)10(14)5-6-18-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 288.80 g/mol, XLogP of 2.37, 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-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 107621717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).