(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid

C12H23N3O4S — CID 103955225

IUPAC(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid
SMILESCCC(CSC)N(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-4-8(7-20-3)15(2)12(19)14-9(11(17)18)5-6-10(13)16/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,19)(H,17,18)/t8?,9-/m0/s1
InChIKeyYWEMCQHGLXZRFN-GKAPJAKFSA-N
MW305.40 g/mol
LogP0.49
Rot. Bonds9

About (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid (PubChem CID 103955225) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid
PubChem CID103955225
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid
SMILESCCC(CSC)N(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-4-8(7-20-3)15(2)12(19)14-9(11(17)18)5-6-10(13)16/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,19)(H,17,18)/t8?,9-/m0/s1
InChIKeyYWEMCQHGLXZRFN-GKAPJAKFSA-N
XLogP0.49
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-5-amino-2-[[methyl(pentan-3-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 107830593
4-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662763
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742
(2S)-3-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 103955226
(2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 103955219
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662769
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662783
4-hydroxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662882
5-amino-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 63699583
(2S)-5-amino-2-[[methyl(pentyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61197974
(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 61194747

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid (CID 103955225) is (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid is CCC(CSC)N(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid?
The InChIKey is YWEMCQHGLXZRFN-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-4-8(7-20-3)15(2)12(19)14-9(11(17)18)5-6-10(13)16/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,19)(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 103955225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).