(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid

C5H10N2O2S — CID 90274310

IUPAC(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid
SMILESCN[C@@H](CC(N)=O)C(=O)S
InChIInChI=1S/C5H10N2O2S/c1-7-3(5(9)10)2-4(6)8/h3,7H,2H2,1H3,(H2,6,8)(H,9,10)/t3-/m0/s1
InChIKeyJGLWWCRKPYZFPW-VKHMYHEASA-N
MW162.21 g/mol
LogP-1.09
Rot. Bonds4

About (2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid

(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid (PubChem CID 90274310) has the molecular formula C5H10N2O2S and a molecular weight of 162.21 g/mol. Its IUPAC name is (2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid
PubChem CID90274310
Molecular FormulaC5H10N2O2S
Molecular Weight162.21 g/mol
Exact Mass162.05
IUPAC Name(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid
SMILESCN[C@@H](CC(N)=O)C(=O)S
InChIInChI=1S/C5H10N2O2S/c1-7-3(5(9)10)2-4(6)8/h3,7H,2H2,1H3,(H2,6,8)(H,9,10)/t3-/m0/s1
InChIKeyJGLWWCRKPYZFPW-VKHMYHEASA-N
XLogP-1.09
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-4-amino-2-(methylamino)-4-oxobutanoate
CID 174668747
5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid
CID 174639174
2-(methylamino)-N-(2-oxopentan-3-yl)butanediamide
CID 58964008
2-(methylamino)-N-(5-methylhexyl)butanediamide
CID 146635024
2,5-bis(methylamino)hexanediamide
CID 66221520
(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;(2R)-2-aminopentanedioic acid
CID 160578189
2-(propan-2-ylamino)butanediamide
CID 66427979
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
3-hydroxy-2-(methylamino)propanamide
CID 14241499
(2S)-3-hydroxy-2-(methylamino)propanamide
CID 10486833
3-(2-amino-2-oxoethyl)sulfanyl-N-methyl-2-(methylamino)propanamide
CID 165386764
N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide
CID 142463784

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid?
The IUPAC name of (2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid (CID 90274310) is (2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid.
What is the SMILES notation for (2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid?
The canonical SMILES for (2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid is CN[C@@H](CC(N)=O)C(=O)S.
What is the InChIKey of (2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid?
The InChIKey is JGLWWCRKPYZFPW-VKHMYHEASA-N. The full InChI is InChI=1S/C5H10N2O2S/c1-7-3(5(9)10)2-4(6)8/h3,7H,2H2,1H3,(H2,6,8)(H,9,10)/t3-/m0/s1.
What are the key properties of (2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid?
(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid has a molecular weight of 162.21 g/mol, XLogP of -1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid is sourced from PubChem (CID 90274310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).