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

C12H22N4O5S — CID 101248668

IUPAC(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H22N4O5S/c1-22-5-4-7(13)11(19)15-6-10(18)16-8(12(20)21)2-3-9(14)17/h7-8H,2-6,13H2,1H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t7-,8-/m0/s1
InChIKeyGVIVXNFKJQFTCE-YUMQZZPRSA-N
MW334.40 g/mol
LogP-1.98
Rot. Bonds11

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

(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 101248668) has the molecular formula C12H22N4O5S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
PubChem CID101248668
Molecular FormulaC12H22N4O5S
Molecular Weight334.40 g/mol
Exact Mass334.13
IUPAC Name(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H22N4O5S/c1-22-5-4-7(13)11(19)15-6-10(18)16-8(12(20)21)2-3-9(14)17/h7-8H,2-6,13H2,1H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t7-,8-/m0/s1
InChIKeyGVIVXNFKJQFTCE-YUMQZZPRSA-N
XLogP-1.98
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
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 (2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19998465
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18311985
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18479612
(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145455067
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18313302
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18237484
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18311584
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18313279
(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175708766
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 10147452
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 46234745
(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175935113

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 101248668) is (2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is GVIVXNFKJQFTCE-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22N4O5S/c1-22-5-4-7(13)11(19)15-6-10(18)16-8(12(20)21)2-3-9(14)17/h7-8H,2-6,13H2,1H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t7-,8-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 334.40 g/mol, XLogP of -1.98, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101248668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).