(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C10H20N2O3S — CID 73351643

IUPAC(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8+/m1/s1
InChIKeyYSGSDAIMSCVPHG-SFYZADRCSA-N
MW248.35 g/mol
LogP0.29
Rot. Bonds7

About (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 73351643) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID73351643
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8+/m1/s1
InChIKeyYSGSDAIMSCVPHG-SFYZADRCSA-N
XLogP0.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic 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

2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18232510
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61173943
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456224
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18746365
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 145458997
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221970
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19941984
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 175963907
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18746545
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18749959
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107825208

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 73351643) is (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YSGSDAIMSCVPHG-SFYZADRCSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 248.35 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 73351643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).