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

C12H21N3O4 — CID 81070679

IUPAC4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)NCCC(=O)NC1CC1)CC(=O)O
InChIInChI=1S/C12H21N3O4/c1-8(6-11(17)18)7-14-12(19)13-5-4-10(16)15-9-2-3-9/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyWTJYDEDBKMCURK-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.07
Rot. Bonds8

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

4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 81070679) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
PubChem CID81070679
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)NCCC(=O)NC1CC1)CC(=O)O
InChIInChI=1S/C12H21N3O4/c1-8(6-11(17)18)7-14-12(19)13-5-4-10(16)15-9-2-3-9/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyWTJYDEDBKMCURK-UHFFFAOYSA-N
XLogP0.07
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid
CID 81070939
4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid
CID 112753148
4-[(4-ethylcyclohexyl)carbamoylamino]-3-methylbutanoic acid
CID 81069634
3-amino-4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 79400915
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 79400813
4-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 81062987
(2R)-2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-4-methylpentanoic acid
CID 79401644
(2R)-2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 79401646
4-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 81063631
(2S)-4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007621
4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3-hydroxybutanoic acid
CID 103256446
3-methyl-4-(pentylcarbamoylamino)butanoic acid
CID 81073548

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid (CID 81070679) is 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid is CC(CNC(=O)NCCC(=O)NC1CC1)CC(=O)O.
What is the InChIKey of 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is WTJYDEDBKMCURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-8(6-11(17)18)7-14-12(19)13-5-4-10(16)15-9-2-3-9/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19).
What are the key properties of 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81070679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).