methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate

C19H27N3O9S — CID 102252319

IUPACmethyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C19H27N3O9S/c1-10-6-8-13(9-7-10)32(28,29)22-14(16(24)20-11(2)18(26)30-4)15(23)17(25)21-12(3)19(27)31-5/h6-9,11-12,14-15,22-23H,1-5H3,(H,20,24)(H,21,25)/t11-,12-,14-,15-/m0/s1
InChIKeyFOCNTNZNLLBIJU-JURCDPSOSA-N
MW473.50 g/mol
LogP-1.64
Rot. Bonds10

About methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate

methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate (PubChem CID 102252319) has the molecular formula C19H27N3O9S and a molecular weight of 473.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate
PubChem CID102252319
Molecular FormulaC19H27N3O9S
Molecular Weight473.50 g/mol
Exact Mass473.15
IUPAC Namemethyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C19H27N3O9S/c1-10-6-8-13(9-7-10)32(28,29)22-14(16(24)20-11(2)18(26)30-4)15(23)17(25)21-12(3)19(27)31-5/h6-9,11-12,14-15,22-23H,1-5H3,(H,20,24)(H,21,25)/t11-,12-,14-,15-/m0/s1
InChIKeyFOCNTNZNLLBIJU-JURCDPSOSA-N
XLogP-1.64
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate 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

dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 102480358
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
CID 10339191
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
(2S)-N-tert-butyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40563910
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate (CID 102252319) is methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate?
The InChIKey is FOCNTNZNLLBIJU-JURCDPSOSA-N. The full InChI is InChI=1S/C19H27N3O9S/c1-10-6-8-13(9-7-10)32(28,29)22-14(16(24)20-11(2)18(26)30-4)15(23)17(25)21-12(3)19(27)31-5/h6-9,11-12,14-15,22-23H,1-5H3,(H,20,24)(H,21,25)/t11-,12-,14-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate?
methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 473.50 g/mol, XLogP of -1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 102252319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).