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

C13H20N2O5S — CID 122069871

IUPAC(2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCOc1ccncc1S(=O)(=O)NC(C(=O)O)[C@@H](C)CC
InChIInChI=1S/C13H20N2O5S/c1-4-9(3)12(13(16)17)15-21(18,19)11-8-14-7-6-10(11)20-5-2/h6-9,12,15H,4-5H2,1-3H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyKXAMIUKACAHLIF-QHGLUPRGSA-N
MW316.38 g/mol
LogP1.26
Rot. Bonds8

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

(2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 122069871) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID122069871
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCOc1ccncc1S(=O)(=O)NC(C(=O)O)[C@@H](C)CC
InChIInChI=1S/C13H20N2O5S/c1-4-9(3)12(13(16)17)15-21(18,19)11-8-14-7-6-10(11)20-5-2/h6-9,12,15H,4-5H2,1-3H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyKXAMIUKACAHLIF-QHGLUPRGSA-N
XLogP1.26
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]propanoic acid
CID 122069813
(2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
CID 61169045
4-[(4-ethoxy-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 122071113
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173478
2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 154800673
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43238236
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid (CID 122069871) is (2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid is CCOc1ccncc1S(=O)(=O)NC(C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is KXAMIUKACAHLIF-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-4-9(3)12(13(16)17)15-21(18,19)11-8-14-7-6-10(11)20-5-2/h6-9,12,15H,4-5H2,1-3H3,(H,16,17)/t9-,12?/m0/s1.
What are the key properties of (2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 316.38 g/mol, XLogP of 1.26, 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-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122069871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).