4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid

C12H23N3O4 — CID 62049082

IUPAC4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)N(CC(N)=O)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H23N3O4/c1-8(2)15(7-9(13)16)11(19)14-12(3,4)6-5-10(17)18/h8H,5-7H2,1-4H3,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyWJQIRLZNSGBXOW-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.54
Rot. Bonds7

About 4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid

4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid (PubChem CID 62049082) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid
PubChem CID62049082
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)N(CC(N)=O)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H23N3O4/c1-8(2)15(7-9(13)16)11(19)14-12(3,4)6-5-10(17)18/h8H,5-7H2,1-4H3,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyWJQIRLZNSGBXOW-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 62921763
4-methyl-4-[[propan-2-yl(propyl)carbamoyl]amino]pentanoic acid
CID 62048697
4-[bis(2-methylpropyl)carbamoylamino]-4-methylpentanoic acid
CID 62049660
4-[[ethyl(propyl)carbamoyl]amino]-4-methylpentanoic acid
CID 62048521
4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
CID 112700739
2-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-tert-butylamino]acetic acid
CID 79256681
4-methyl-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
CID 79864148
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 62049630
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 55228127
4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 112662782
(2S)-4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839189
3-[1-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]piperidin-4-yl]propanoic acid
CID 62210644

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid (CID 62049082) is 4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid is CC(C)N(CC(N)=O)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is WJQIRLZNSGBXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(2)15(7-9(13)16)11(19)14-12(3,4)6-5-10(17)18/h8H,5-7H2,1-4H3,(H2,13,16)(H,14,19)(H,17,18).
What are the key properties of 4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid?
4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 62049082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).