(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide

C15H21ClN2O2S — CID 9259022

IUPAC(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NCCSc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C15H21ClN2O2S/c1-10(2)14(18-11(3)19)15(20)17-8-9-21-13-6-4-12(16)5-7-13/h4-7,10,14H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyBXGUOFRVPAPETH-AWEZNQCLSA-N
MW328.87 g/mol
LogP2.71
Rot. Bonds7

About (2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide

(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide (PubChem CID 9259022) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
PubChem CID9259022
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NCCSc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C15H21ClN2O2S/c1-10(2)14(18-11(3)19)15(20)17-8-9-21-13-6-4-12(16)5-7-13/h4-7,10,14H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyBXGUOFRVPAPETH-AWEZNQCLSA-N
XLogP2.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259028
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide
CID 31444424
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-methoxyphenoxy)propanamide
CID 21173333
3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide
CID 119691377
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873
2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide
CID 123451427
4-amino-N-[2-(4-chlorophenyl)sulfanylethyl]pentanamide;hydrochloride
CID 120559309
N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide
CID 134048678
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111454087
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide (CID 9259022) is (2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide is CC(=O)N[C@H](C(=O)NCCSc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide?
The InChIKey is BXGUOFRVPAPETH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-10(2)14(18-11(3)19)15(20)17-8-9-21-13-6-4-12(16)5-7-13/h4-7,10,14H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide?
(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide has a molecular weight of 328.87 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide is sourced from PubChem (CID 9259022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).