3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid

C13H25N3O4 — CID 62825790

IUPAC3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C(CC(C)C)NC(N)=O
InChIInChI=1S/C13H25N3O4/c1-5-16(7-9(4)12(18)19)11(17)10(6-8(2)3)15-13(14)20/h8-10H,5-7H2,1-4H3,(H,18,19)(H3,14,15,20)
InChIKeyAWPABZFJGBSWIP-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.64
Rot. Bonds8

About 3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid

3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62825790) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62825790
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C(CC(C)C)NC(N)=O
InChIInChI=1S/C13H25N3O4/c1-5-16(7-9(4)12(18)19)11(17)10(6-8(2)3)15-13(14)20/h8-10H,5-7H2,1-4H3,(H,18,19)(H3,14,15,20)
InChIKeyAWPABZFJGBSWIP-UHFFFAOYSA-N
XLogP0.64
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid
CID 61013419
3-[2-acetamidopropanoyl(ethyl)amino]-2-methylpropanoic acid
CID 62826842
2-[[2-(carbamoylamino)-4-methylpentanoyl]-methylamino]acetic acid
CID 43356152
3-[[(2R)-2-amino-3-methylbutanoyl]-ethylamino]-2-methylpropanoic acid
CID 79012580
2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265061
3-[[(2R)-2-aminopentanoyl]-ethylamino]-2-methylpropanoic acid
CID 103869271
(2R)-2-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976291
2-(carbamoylamino)-N-(1-hydroxybutan-2-yl)-4-methylpentanamide
CID 43428008
2-(carbamoylamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-methylpentanamide
CID 113498876
3-[(2-aminoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62852267
2-(carbamoylamino)-N-ethyl-4-methylpentanamide
CID 60636503
3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid (CID 62825790) is 3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)C(CC(C)C)NC(N)=O.
What is the InChIKey of 3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is AWPABZFJGBSWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-5-16(7-9(4)12(18)19)11(17)10(6-8(2)3)15-13(14)20/h8-10H,5-7H2,1-4H3,(H,18,19)(H3,14,15,20).
What are the key properties of 3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid?
3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62825790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).