(2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid

C12H23N3O4 — CID 55231129

IUPAC(2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(C)N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-7(2)5-8(3)15(4)12(19)14-9(11(17)18)6-10(13)16/h7-9H,5-6H2,1-4H3,(H2,13,16)(H,14,19)(H,17,18)/t8?,9-/m0/s1
InChIKeyIQSYYCJAMDMISA-GKAPJAKFSA-N
MW273.33 g/mol
LogP0.39
Rot. Bonds7

About (2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 55231129) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID55231129
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(C)N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-7(2)5-8(3)15(4)12(19)14-9(11(17)18)6-10(13)16/h7-9H,5-6H2,1-4H3,(H2,13,16)(H,14,19)(H,17,18)/t8?,9-/m0/s1
InChIKeyIQSYYCJAMDMISA-GKAPJAKFSA-N
XLogP0.39
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 55000358
(2R)-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]pentanoic acid
CID 107566606
(2R)-4-amino-2-[[methyl(2-methylpropyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826094
(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 104553217
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
(2S)-4-amino-2-[[ethyl(propan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 63716409
(2R)-3-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]butanoic acid
CID 79009702
(2R)-4-amino-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 114005644
(2R)-3,3-dimethyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]butanoic acid
CID 113353206
(2R)-4-amino-2-[[methyl(pentyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826113
(2S)-4-amino-2-[[ethyl(2-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 79470692
4-amino-2-[[methyl(pentyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61198911

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid (CID 55231129) is (2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid is CC(C)CC(C)N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is IQSYYCJAMDMISA-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-7(2)5-8(3)15(4)12(19)14-9(11(17)18)6-10(13)16/h7-9H,5-6H2,1-4H3,(H2,13,16)(H,14,19)(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 55231129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).