(2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide

C10H20ClNO4S — CID 87985582

IUPAC(2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide
SMILESCCC(=O)NCCS.C[C@H](C(=O)O)[C@@H](O)CCl
InChIInChI=1S/C5H9ClO3.C5H11NOS/c1-3(5(8)9)4(7)2-6;1-2-5(7)6-3-4-8/h3-4,7H,2H2,1H3,(H,8,9);8H,2-4H2,1H3,(H,6,7)/t3-,4-;/m0./s1
InChIKeyUYJMHECCYMBIKM-MMALYQPHSA-N
MW285.79 g/mol
LogP0.75
Rot. Bonds6

About (2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide

(2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide (PubChem CID 87985582) has the molecular formula C10H20ClNO4S and a molecular weight of 285.79 g/mol. Its IUPAC name is (2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide
PubChem CID87985582
Molecular FormulaC10H20ClNO4S
Molecular Weight285.79 g/mol
Exact Mass285.08
IUPAC Name(2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide
SMILESCCC(=O)NCCS.C[C@H](C(=O)O)[C@@H](O)CCl
InChIInChI=1S/C5H9ClO3.C5H11NOS/c1-3(5(8)9)4(7)2-6;1-2-5(7)6-3-4-8/h3-4,7H,2H2,1H3,(H,8,9);8H,2-4H2,1H3,(H,6,7)/t3-,4-;/m0./s1
InChIKeyUYJMHECCYMBIKM-MMALYQPHSA-N
XLogP0.75
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide
CID 160708013
3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide
CID 87844216
(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
CID 87872460
N-(4-hydroxypentyl)propanamide
CID 107299540
2-methyl-N-(2-sulfanylethyl)propanamide
CID 23374889
N-(2-hydroxy-3-methylbutyl)propanamide
CID 115701495
N-[7-[(2-chloroacetyl)amino]heptyl]propanamide
CID 163838006
S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate
CID 101344649
N-(4-methylpentyl)propanamide
CID 54140551
2-[(1R)-2-chloro-1-hydroxyethyl]pentanoic acid
CID 18610885
1-N,2-N,3-N-tris(2-sulfanylethyl)propane-1,2,3-tricarboxamide
CID 10132786
N-(6-hydroxyheptyl)propanamide
CID 91284740

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide (CID 87985582) is (2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide is CCC(=O)NCCS.C[C@H](C(=O)O)[C@@H](O)CCl.
What is the InChIKey of (2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide?
The InChIKey is UYJMHECCYMBIKM-MMALYQPHSA-N. The full InChI is InChI=1S/C5H9ClO3.C5H11NOS/c1-3(5(8)9)4(7)2-6;1-2-5(7)6-3-4-8/h3-4,7H,2H2,1H3,(H,8,9);8H,2-4H2,1H3,(H,6,7)/t3-,4-;/m0./s1.
What are the key properties of (2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide?
(2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide has a molecular weight of 285.79 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 87985582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).