(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C12H21N3O6S — CID 10215296

IUPAC(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H21N3O6S/c1-22-5-4-7(13)11(20)15-8(2-3-9(16)17)12(21)14-6-10(18)19/h7-8H,2-6,13H2,1H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyYORIKIDJCPKBON-YUMQZZPRSA-N
MW335.38 g/mol
LogP-1.38
Rot. Bonds11

About (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 10215296) has the molecular formula C12H21N3O6S and a molecular weight of 335.38 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
PubChem CID10215296
Molecular FormulaC12H21N3O6S
Molecular Weight335.38 g/mol
Exact Mass335.12
IUPAC Name(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H21N3O6S/c1-22-5-4-7(13)11(20)15-8(2-3-9(16)17)12(21)14-6-10(18)19/h7-8H,2-6,13H2,1H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyYORIKIDJCPKBON-YUMQZZPRSA-N
XLogP-1.38
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18312744
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18312764
5-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479009
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18312624
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18222972
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 46234745
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18312424
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18311584
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18312382
4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid
CID 18311666
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18312388
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18313284

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 10215296) is (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The InChIKey is YORIKIDJCPKBON-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H21N3O6S/c1-22-5-4-7(13)11(20)15-8(2-3-9(16)17)12(21)14-6-10(18)19/h7-8H,2-6,13H2,1H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 335.38 g/mol, XLogP of -1.38, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 10215296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).