3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid

C13H20N4O3 — CID 63025549

IUPAC3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCN(Cc1nccn1C)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C13H20N4O3/c1-15-8-6-14-11(15)9-16(2)13(20)17(10-3-4-10)7-5-12(18)19/h6,8,10H,3-5,7,9H2,1-2H3,(H,18,19)
InChIKeyNPLWCBBHHKZEDO-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.91
Rot. Bonds6

About 3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid

3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 63025549) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID63025549
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCN(Cc1nccn1C)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C13H20N4O3/c1-15-8-6-14-11(15)9-16(2)13(20)17(10-3-4-10)7-5-12(18)19/h6,8,10H,3-5,7,9H2,1-2H3,(H,18,19)
InChIKeyNPLWCBBHHKZEDO-UHFFFAOYSA-N
XLogP0.91
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid
CID 63026911
4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302424
N-methyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 54873646
2-amino-N-cyclopropyl-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 79813594
methyl 3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 62011854
3-amino-N-cyclopropyl-3-methyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 64677936
3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61197167
(2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 63027065
(Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 63270410
2-cyclopropyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoic acid
CID 114990475
N-cyclopropyl-5-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 3710721
2-amino-N-cyclopropyl-3,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 76895168

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid (CID 63025549) is 3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid is CN(Cc1nccn1C)C(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is NPLWCBBHHKZEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-15-8-6-14-11(15)9-16(2)13(20)17(10-3-4-10)7-5-12(18)19/h6,8,10H,3-5,7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid?
3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 63025549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).