2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid

C12H21N3O4 — CID 79400813

IUPAC2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)NCCC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-7(2)10(11(17)18)15-12(19)13-6-5-9(16)14-8-3-4-8/h7-8,10H,3-6H2,1-2H3,(H,14,16)(H,17,18)(H2,13,15,19)
InChIKeyYWQQXBRLXKIRMS-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.06
Rot. Bonds7

About 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid

2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 79400813) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
PubChem CID79400813
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)NCCC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-7(2)10(11(17)18)15-12(19)13-6-5-9(16)14-8-3-4-8/h7-8,10H,3-6H2,1-2H3,(H,14,16)(H,17,18)(H2,13,15,19)
InChIKeyYWQQXBRLXKIRMS-UHFFFAOYSA-N
XLogP0.06
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 82042242
(2R)-2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-4-methylpentanoic acid
CID 79401644
(2R)-2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 79401646
(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 61408013
(2S,3R)-2-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybutanoic acid
CID 104965896
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 81070679
(2R)-2-(cyclohexylcarbamoylamino)-3-methylbutanoic acid
CID 2050014
(2S)-4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007621
2-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 43354069
N-[3-(cyclopropylamino)-3-oxopropyl]-2-(methylamino)propanamide
CID 79400764
3-amino-4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 79400915
2-cyclopropyl-2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]acetic acid
CID 79400967

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid (CID 79400813) is 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)NCCC(=O)NC1CC1)C(=O)O.
What is the InChIKey of 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is YWQQXBRLXKIRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-7(2)10(11(17)18)15-12(19)13-6-5-9(16)14-8-3-4-8/h7-8,10H,3-6H2,1-2H3,(H,14,16)(H,17,18)(H2,13,15,19).
What are the key properties of 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid?
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79400813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).