(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid

C8H14N2O5S — CID 22795534

IUPAC(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid
SMILESCSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O5S/c1-16-3-5(8(14)15)10-7(13)4(9)2-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1
InChIKeyVURSBLQYDZLAFC-WHFBIAKZSA-N
MW250.28 g/mol
LogP-1.28
Rot. Bonds7

About (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid (PubChem CID 22795534) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid
PubChem CID22795534
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid
SMILESCSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O5S/c1-16-3-5(8(14)15)10-7(13)4(9)2-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1
InChIKeyVURSBLQYDZLAFC-WHFBIAKZSA-N
XLogP-1.28
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-Methionylglycine
CID 6992930
Methionylmethionine
CID 104294
Glycylmethionine, DL-
CID 96757
Aspartylglycine
CID 151148
Methionylglycine
CID 259185
(3S)-3-amino-3-((carboxymethyl)carbamoyl)propanoic acid
CID 302429
Methionylalanine
CID 14878381
Aspartyl-aspartic acid
CID 471583
Glycyl-L-methionine
CID 151282
L-Methionyl-L-alanine
CID 7009581
N-Succinyl Methionine
CID 448581
N-formylmethionylalanine
CID 4363

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid (CID 22795534) is (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid is CSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid?
The InChIKey is VURSBLQYDZLAFC-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H14N2O5S/c1-16-3-5(8(14)15)10-7(13)4(9)2-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid has a molecular weight of 250.28 g/mol, XLogP of -1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22795534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).