(2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid

C7H12N2O5S — CID 79672984

IUPAC(2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid
SMILESC=CCS(=O)(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C7H12N2O5S/c1-2-3-15(13,14)9-5(7(11)12)4-6(8)10/h2,5,9H,1,3-4H2,(H2,8,10)(H,11,12)/t5-/m0/s1
InChIKeySRQZJZGYTXBTAY-YFKPBYRVSA-N
MW236.25 g/mol
LogP-1.58
Rot. Bonds7

About (2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid (PubChem CID 79672984) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid
PubChem CID79672984
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name(2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid
SMILESC=CCS(=O)(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C7H12N2O5S/c1-2-3-15(13,14)9-5(7(11)12)4-6(8)10/h2,5,9H,1,3-4H2,(H2,8,10)(H,11,12)/t5-/m0/s1
InChIKeySRQZJZGYTXBTAY-YFKPBYRVSA-N
XLogP-1.58
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid
CID 63715580
(2R)-4-amino-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-4-oxobutanoic acid
CID 104935127
(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80690279
butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid
CID 174298948
(2S)-2-(ethylsulfonylamino)butanedioic acid
CID 87146468
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 63715727
4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864910
4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid
CID 62049157
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
4-amino-2-[[butyl(methyl)sulfamoyl]amino]-4-oxobutanoic acid
CID 43169485
2-(sulfamoylamino)butanedioic acid
CID 114958995
(2R)-4-amino-4-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 104935181

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid (CID 79672984) is (2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid is C=CCS(=O)(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid?
The InChIKey is SRQZJZGYTXBTAY-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-2-3-15(13,14)9-5(7(11)12)4-6(8)10/h2,5,9H,1,3-4H2,(H2,8,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid has a molecular weight of 236.25 g/mol, XLogP of -1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(prop-2-enylsulfonylamino)butanoic acid is sourced from PubChem (CID 79672984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).