(3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane

C28H33ClN2O5S — CID 143638922

IUPAC(3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane
SMILESCOC.Cc1cc(SNc2cccc(-c3ccc(C(=O)NC(C(=O)O)[C@H](C)O)c(C)c3)c2)c(C)cc1Cl
InChIInChI=1S/C26H27ClN2O4S.C2H6O/c1-14-10-19(8-9-21(14)25(31)28-24(17(4)30)26(32)33)18-6-5-7-20(13-18)29-34-23-12-15(2)22(27)11-16(23)3;1-3-2/h5-13,17,24,29-30H,1-4H3,(H,28,31)(H,32,33);1-2H3/t17-,24?;/m0./s1
InChIKeyWXKTXAFIHHKJNY-VIUMTJHJSA-N
MW545.10 g/mol
LogP5.88
Rot. Bonds8

About (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane

(3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane (PubChem CID 143638922) has the molecular formula C28H33ClN2O5S and a molecular weight of 545.10 g/mol. Its IUPAC name is (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane.

Molecular Properties

Compound Name(3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane
PubChem CID143638922
Molecular FormulaC28H33ClN2O5S
Molecular Weight545.10 g/mol
Exact Mass544.18
IUPAC Name(3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane
SMILESCOC.Cc1cc(SNc2cccc(-c3ccc(C(=O)NC(C(=O)O)[C@H](C)O)c(C)c3)c2)c(C)cc1Cl
InChIInChI=1S/C26H27ClN2O4S.C2H6O/c1-14-10-19(8-9-21(14)25(31)28-24(17(4)30)26(32)33)18-6-5-7-20(13-18)29-34-23-12-15(2)22(27)11-16(23)3;1-3-2/h5-13,17,24,29-30H,1-4H3,(H,28,31)(H,32,33);1-2H3/t17-,24?;/m0./s1
InChIKeyWXKTXAFIHHKJNY-VIUMTJHJSA-N
XLogP5.88
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane 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

2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid
CID 143638899
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 68545881
(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 106860703
(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid
CID 59174264
methyl 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]-2-methylphenyl]benzoate
CID 89289577
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
CID 68549427
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 81453778
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid
CID 46701277
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane?
The IUPAC name of (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane (CID 143638922) is (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane.
What is the SMILES notation for (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane?
The canonical SMILES for (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane is COC.Cc1cc(SNc2cccc(-c3ccc(C(=O)NC(C(=O)O)[C@H](C)O)c(C)c3)c2)c(C)cc1Cl.
What is the InChIKey of (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane?
The InChIKey is WXKTXAFIHHKJNY-VIUMTJHJSA-N. The full InChI is InChI=1S/C26H27ClN2O4S.C2H6O/c1-14-10-19(8-9-21(14)25(31)28-24(17(4)30)26(32)33)18-6-5-7-20(13-18)29-34-23-12-15(2)22(27)11-16(23)3;1-3-2/h5-13,17,24,29-30H,1-4H3,(H,28,31)(H,32,33);1-2H3/t17-,24?;/m0./s1.
What are the key properties of (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane?
(3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane has a molecular weight of 545.10 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane is sourced from PubChem (CID 143638922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).