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

C11H16N2O3 — CID 122021913

IUPAC4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
SMILESC#CCN(C(=O)NCCCC(=O)O)C1CC1
InChIInChI=1S/C11H16N2O3/c1-2-8-13(9-5-6-9)11(16)12-7-3-4-10(14)15/h1,9H,3-8H2,(H,12,16)(H,14,15)
InChIKeyYJJKUXZFMXKCLR-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.66
Rot. Bonds6

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

4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid (PubChem CID 122021913) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
PubChem CID122021913
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
SMILESC#CCN(C(=O)NCCCC(=O)O)C1CC1
InChIInChI=1S/C11H16N2O3/c1-2-8-13(9-5-6-9)11(16)12-7-3-4-10(14)15/h1,9H,3-8H2,(H,12,16)(H,14,15)
InChIKeyYJJKUXZFMXKCLR-UHFFFAOYSA-N
XLogP0.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 55001169
4-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 102865736
4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
CID 122021537
2-[cyclopropyl-[3-(dimethylamino)propylcarbamoyl]amino]acetic acid
CID 54978981
7-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]heptanoic acid
CID 102865277
3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid
CID 113287750
3-[cyclopropyl-[3-(methanesulfonamido)propylcarbamoyl]amino]propanoic acid
CID 106340311
4-[[cyclopentyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122022295
2-[cyclopropyl(propylcarbamoyl)amino]acetic acid
CID 60828450
4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
CID 122022106
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
2-[cyclopropyl(3-propoxypropylcarbamoyl)amino]acetic acid
CID 82944448

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid (CID 122021913) is 4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid is C#CCN(C(=O)NCCCC(=O)O)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
The InChIKey is YJJKUXZFMXKCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-2-8-13(9-5-6-9)11(16)12-7-3-4-10(14)15/h1,9H,3-8H2,(H,12,16)(H,14,15).
What are the key properties of 4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122021913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).