4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid

C13H23N3O4 — CID 81070939

IUPAC4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)NCCCC(=O)NC1CC1)CC(=O)O
InChIInChI=1S/C13H23N3O4/c1-9(7-12(18)19)8-15-13(20)14-6-2-3-11(17)16-10-4-5-10/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyGDWYHHIREVULNT-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.46
Rot. Bonds9

About 4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid

4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 81070939) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid
PubChem CID81070939
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)NCCCC(=O)NC1CC1)CC(=O)O
InChIInChI=1S/C13H23N3O4/c1-9(7-12(18)19)8-15-13(20)14-6-2-3-11(17)16-10-4-5-10/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyGDWYHHIREVULNT-UHFFFAOYSA-N
XLogP0.46
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 81070679
N-cyclopropyl-4-(methylcarbamoylamino)butanamide
CID 115582642
3-methyl-4-(pentylcarbamoylamino)butanoic acid
CID 81073548
4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid
CID 112753148
4-[(4-ethylcyclohexyl)carbamoylamino]-3-methylbutanoic acid
CID 81069634
N-cyclopropyl-4-[3-(propan-2-ylamino)propanoylamino]butanamide
CID 79401446
N-[4-(cyclopropylamino)-4-oxobutyl]-2-methyl-3-(methylamino)propanamide
CID 79400697
2-cyclopropyl-2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]acetic acid
CID 79400967
N-cyclopropyl-4-(2-sulfanylpropanoylamino)butanamide
CID 107032147
3-amino-4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 79400915
N-cyclopropyl-4-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]butanamide
CID 111002059
N-cyclopropyl-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide
CID 111125811

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid (CID 81070939) is 4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid is CC(CNC(=O)NCCCC(=O)NC1CC1)CC(=O)O.
What is the InChIKey of 4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is GDWYHHIREVULNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-9(7-12(18)19)8-15-13(20)14-6-2-3-11(17)16-10-4-5-10/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20).
What are the key properties of 4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid?
4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.46, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81070939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).