(3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid

C6H10ClNO4S — CID 123340822

IUPAC(3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid
SMILESCS(=O)(=O)C(Cl)=C[C@@H](N)CC(=O)O
InChIInChI=1S/C6H10ClNO4S/c1-13(11,12)5(7)2-4(8)3-6(9)10/h2,4H,3,8H2,1H3,(H,9,10)/t4-/m1/s1
InChIKeyXUJLPUQBWHYYLG-SCSAIBSYSA-N
MW227.67 g/mol
LogP-0.09
Rot. Bonds4

About (3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid

(3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid (PubChem CID 123340822) has the molecular formula C6H10ClNO4S and a molecular weight of 227.67 g/mol. Its IUPAC name is (3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid
PubChem CID123340822
Molecular FormulaC6H10ClNO4S
Molecular Weight227.67 g/mol
Exact Mass227.00
IUPAC Name(3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid
SMILESCS(=O)(=O)C(Cl)=C[C@@H](N)CC(=O)O
InChIInChI=1S/C6H10ClNO4S/c1-13(11,12)5(7)2-4(8)3-6(9)10/h2,4H,3,8H2,1H3,(H,9,10)/t4-/m1/s1
InChIKeyXUJLPUQBWHYYLG-SCSAIBSYSA-N
XLogP-0.09
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-methylsulfonylpropanoic acid
CID 117037439
2-aminobutanedioic acid;methanesulfonic acid
CID 87903305
[(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium
CID 140584377
sodium;(3S)-3-amino-4-oxobutanoic acid;hydride
CID 175446278
3-amino-3-propan-2-ylsulfonylpropanoic acid
CID 117037441
(E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate
CID 169431815
acetyl chloride;2-aminobutanedioic acid
CID 174930999
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3R)-3-amino-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)propanoic acid
CID 130723648
2-aminobutanedioic acid;ethanesulfonic acid
CID 175456066
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid?
The IUPAC name of (3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid (CID 123340822) is (3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid.
What is the SMILES notation for (3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid?
The canonical SMILES for (3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid is CS(=O)(=O)C(Cl)=C[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid?
The InChIKey is XUJLPUQBWHYYLG-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H10ClNO4S/c1-13(11,12)5(7)2-4(8)3-6(9)10/h2,4H,3,8H2,1H3,(H,9,10)/t4-/m1/s1.
What are the key properties of (3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid?
(3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid has a molecular weight of 227.67 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid is sourced from PubChem (CID 123340822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).