2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid

C14H25N3O4 — CID 79380842

IUPAC2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)NCCCC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-3-8-14(2,12(19)20)17-13(21)15-9-4-5-11(18)16-10-6-7-10/h10H,3-9H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeyRPRWANYYPXUJNL-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.99
Rot. Bonds9

About 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid

2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid (PubChem CID 79380842) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid
PubChem CID79380842
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)NCCCC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-3-8-14(2,12(19)20)17-13(21)15-9-4-5-11(18)16-10-6-7-10/h10H,3-9H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeyRPRWANYYPXUJNL-UHFFFAOYSA-N
XLogP0.99
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.99
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

2-(butylcarbamoylamino)-2-methylpentanoic acid
CID 43619164
2-(3-ethoxypropylcarbamoylamino)-2-methylpentanoic acid
CID 61190758
2-(3-butoxypropylcarbamoylamino)-2-methylpentanoic acid
CID 103994211
2-(cyclohexylcarbamoylamino)-2-methylpentanoic acid
CID 43619151
2-(cyclooctylcarbamoylamino)-2-methylpentanoic acid
CID 61181430
N-cyclopropyl-4-(methylcarbamoylamino)butanamide
CID 115582642
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-ethylbutanoic acid
CID 79804588
2-[(1,1-dioxothian-4-yl)carbamoylamino]-2-methylpentanoic acid
CID 61201471
4-[[4-(cyclopropylamino)-4-oxobutyl]amino]-2,2-diethyl-4-oxobutanoic acid
CID 79377280
4-amino-N-[4-(cyclopropylamino)-4-oxobutyl]-4-methylpentanamide
CID 79401456
N-cyclopropyl-4-(ethylcarbamothioylamino)butanamide
CID 115583406
2-methyl-2-[(4-methylcyclohexyl)methylcarbamoylamino]pentanoic acid
CID 63244361

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid (CID 79380842) is 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)NCCCC(=O)NC1CC1)C(=O)O.
What is the InChIKey of 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid?
The InChIKey is RPRWANYYPXUJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-3-8-14(2,12(19)20)17-13(21)15-9-4-5-11(18)16-10-6-7-10/h10H,3-9H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21).
What are the key properties of 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid?
2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 79380842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).