(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C12H22N4O5S — CID 22796355

IUPAC(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C12H22N4O5S/c1-6(10(14)19)15-12(21)8(5-9(17)18)16-11(20)7(13)3-4-22-2/h6-8H,3-5,13H2,1-2H3,(H2,14,19)(H,15,21)(H,16,20)(H,17,18)/t6-,7+,8+/m1/s1
InChIKeyHRZIWGZLMGMVCG-CSMHCCOUSA-N
MW334.40 g/mol
LogP-1.98
Rot. Bonds10

About (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22796355) has the molecular formula C12H22N4O5S and a molecular weight of 334.40 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID22796355
Molecular FormulaC12H22N4O5S
Molecular Weight334.40 g/mol
Exact Mass334.13
IUPAC Name(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C12H22N4O5S/c1-6(10(14)19)15-12(21)8(5-9(17)18)16-11(20)7(13)3-4-22-2/h6-8H,3-5,13H2,1-2H3,(H2,14,19)(H,15,21)(H,16,20)(H,17,18)/t6-,7+,8+/m1/s1
InChIKeyHRZIWGZLMGMVCG-CSMHCCOUSA-N
XLogP-1.98
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311439
(3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride
CID 22796366
4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18311101
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18310310
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18310343
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 145456922
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18310543
6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid
CID 18311450
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18312703
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 54311045
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18222872
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid
CID 18222677

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 22796355) is (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HRZIWGZLMGMVCG-CSMHCCOUSA-N. The full InChI is InChI=1S/C12H22N4O5S/c1-6(10(14)19)15-12(21)8(5-9(17)18)16-11(20)7(13)3-4-22-2/h6-8H,3-5,13H2,1-2H3,(H2,14,19)(H,15,21)(H,16,20)(H,17,18)/t6-,7+,8+/m1/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 334.40 g/mol, XLogP of -1.98, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22796355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).