(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid

C15H21NO6S — CID 119126274

IUPAC(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1
InChIInChI=1S/C15H21NO6S/c1-4-10(3)13(14(17)18)16-23(20,21)12-8-6-11(7-9-12)15(19)22-5-2/h6-10,13,16H,4-5H2,1-3H3,(H,17,18)/t10-,13-/m0/s1
InChIKeyGBUCFQOKMPICJN-GWCFXTLKSA-N
MW343.40 g/mol
LogP1.64
Rot. Bonds8

About (2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid

(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 119126274) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is (2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID119126274
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1
InChIInChI=1S/C15H21NO6S/c1-4-10(3)13(14(17)18)16-23(20,21)12-8-6-11(7-9-12)15(19)22-5-2/h6-10,13,16H,4-5H2,1-3H3,(H,17,18)/t10-,13-/m0/s1
InChIKeyGBUCFQOKMPICJN-GWCFXTLKSA-N
XLogP1.64
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173826
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid
CID 119418115
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]sulfamoyl]benzoate
CID 8800833
ethyl 4-(1-aminopentan-2-ylsulfamoyl)benzoate
CID 65192667

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid (CID 119126274) is (2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid is CCOC(=O)c1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1.
What is the InChIKey of (2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is GBUCFQOKMPICJN-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-4-10(3)13(14(17)18)16-23(20,21)12-8-6-11(7-9-12)15(19)22-5-2/h6-10,13,16H,4-5H2,1-3H3,(H,17,18)/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 119126274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).