(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate

C10H15NO5S — CID 131749441

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1.O
InChIInChI=1S/C10H13NO4S.H2O/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13;/h3-6,8,11H,1-2H3,(H,12,13);1H2/t8-;/m0./s1
InChIKeyDYULRIJKVZCPFY-QRPNPIFTSA-N
MW261.30 g/mol
LogP-0.08
Rot. Bonds4

About (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate

(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate (PubChem CID 131749441) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
PubChem CID131749441
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1.O
InChIInChI=1S/C10H13NO4S.H2O/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13;/h3-6,8,11H,1-2H3,(H,12,13);1H2/t8-;/m0./s1
InChIKeyDYULRIJKVZCPFY-QRPNPIFTSA-N
XLogP-0.08
TPSA114.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid
CID 67589218
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
(2R)-2-[(4-formylphenyl)sulfonylamino]propanoic acid
CID 89012126
(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 142835559
(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 163865049
2-[(4-methylphenyl)sulfonylamino]-N-phenylpropanamide
CID 5205930
(2R)-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 42254919
(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid
CID 36691003
(2R)-2-[[4-(5-methyl-1H-indol-2-yl)phenyl]sulfonylamino]propanoic acid
CID 139774601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate (CID 131749441) is (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1.O.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate?
The InChIKey is DYULRIJKVZCPFY-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H13NO4S.H2O/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13;/h3-6,8,11H,1-2H3,(H,12,13);1H2/t8-;/m0./s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate?
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate has a molecular weight of 261.30 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate is sourced from PubChem (CID 131749441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).