(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid

C12H16N2O6S — CID 81264713

IUPAC(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid
SMILESCOc1cccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H16N2O6S/c1-20-8-3-2-4-9(7-8)21(18,19)14-10(12(16)17)5-6-11(13)15/h2-4,7,10,14H,5-6H2,1H3,(H2,13,15)(H,16,17)/t10-/m0/s1
InChIKeyHSURRSNQBYHWEO-JTQLQIEISA-N
MW316.34 g/mol
LogP-0.31
Rot. Bonds8

About (2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 81264713) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid
PubChem CID81264713
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid
SMILESCOc1cccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H16N2O6S/c1-20-8-3-2-4-9(7-8)21(18,19)14-10(12(16)17)5-6-11(13)15/h2-4,7,10,14H,5-6H2,1H3,(H2,13,15)(H,16,17)/t10-/m0/s1
InChIKeyHSURRSNQBYHWEO-JTQLQIEISA-N
XLogP-0.31
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008
(2S)-5-amino-2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 9403870
(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28527492
methyl 2-[(3-methoxyphenyl)sulfonylamino]propanoate
CID 81260226
(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141460
(2R)-5-amino-2-[(3,4-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935542
2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 4075518
(2S)-5-amino-2-[(3-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61200031
2-(benzenesulfonamido)pentanediamide
CID 71384470
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104934647
2-cyclopropyl-2-[(3-methoxyphenyl)sulfonylamino]acetic acid
CID 81258396

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid (CID 81264713) is (2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid is COc1cccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)c1.
What is the InChIKey of (2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is HSURRSNQBYHWEO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-20-8-3-2-4-9(7-8)21(18,19)14-10(12(16)17)5-6-11(13)15/h2-4,7,10,14H,5-6H2,1H3,(H2,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 316.34 g/mol, XLogP of -0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 81264713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).