(2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid

C9H17N3O4S — CID 175691848

IUPAC(2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)(S)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-9(2,17)6(11)7(14)12-4(8(15)16)3-5(10)13/h4,6,17H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t4-,6+/m0/s1
InChIKeyBVOBOUBHEGWRGO-UJURSFKZSA-N
MW263.32 g/mol
LogP-1.53
Rot. Bonds6

About (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 175691848) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID175691848
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name(2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)(S)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-9(2,17)6(11)7(14)12-4(8(15)16)3-5(10)13/h4,6,17H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t4-,6+/m0/s1
InChIKeyBVOBOUBHEGWRGO-UJURSFKZSA-N
XLogP-1.53
TPSA135.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoic acid
CID 13071897
(2R)-4-amino-2-(2-aminobutanoylamino)-4-oxobutanoic acid
CID 103870245
(2R)-4-amino-2-[[(2S)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870339
(2S)-4-amino-2-[(3-amino-2-methylbutanoyl)amino]-4-oxobutanoic acid
CID 107824629
(2S)-4-amino-2-[[(2R)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870179
4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
CID 18218192
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
4-amino-2-[[(2R)-2-aminopentanoyl]amino]-4-oxobutanoic acid
CID 103868880

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 175691848) is (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid is CC(C)(S)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is BVOBOUBHEGWRGO-UJURSFKZSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-9(2,17)6(11)7(14)12-4(8(15)16)3-5(10)13/h4,6,17H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t4-,6+/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 263.32 g/mol, XLogP of -1.53, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175691848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).