4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid

C12H22N2O3 — CID 55001169

IUPAC4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
SMILESCC(C)CN(C(=O)NCCCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3/c1-9(2)8-14(10-5-6-10)12(17)13-7-3-4-11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyRRSAVNALDMFYRT-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.68
Rot. Bonds7

About 4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid

4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid (PubChem CID 55001169) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
PubChem CID55001169
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
SMILESCC(C)CN(C(=O)NCCCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3/c1-9(2)8-14(10-5-6-10)12(17)13-7-3-4-11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyRRSAVNALDMFYRT-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid
CID 113287750
6-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65287805
4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
CID 122021913
4-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 102865736
3-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428628
4-[[cyclopentyl(2-methylpropyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107840485
(2S)-4-[[cyclopentyl(2-methylpropyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107840486
6-[[methyl(2-methylpropyl)carbamoyl]amino]hexanoic acid
CID 61196248
4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 122022173
4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 62337963
2-[cyclopropyl-[3-(dimethylamino)propylcarbamoyl]amino]acetic acid
CID 54978981
6-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]hexanoic acid
CID 55000606

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid (CID 55001169) is 4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid is CC(C)CN(C(=O)NCCCC(=O)O)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid?
The InChIKey is RRSAVNALDMFYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)8-14(10-5-6-10)12(17)13-7-3-4-11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid?
4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55001169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).