4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid

C16H20FN3O4 — CID 122022034

IUPAC4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
SMILESNC(=O)c1ccc(CN(C(=O)NCCCC(=O)O)C2CC2)c(F)c1
InChIInChI=1S/C16H20FN3O4/c17-13-8-10(15(18)23)3-4-11(13)9-20(12-5-6-12)16(24)19-7-1-2-14(21)22/h3-4,8,12H,1-2,5-7,9H2,(H2,18,23)(H,19,24)(H,21,22)
InChIKeyVOHNBYKOQJIZSH-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.46
Rot. Bonds8

About 4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid

4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid (PubChem CID 122022034) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
PubChem CID122022034
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
SMILESNC(=O)c1ccc(CN(C(=O)NCCCC(=O)O)C2CC2)c(F)c1
InChIInChI=1S/C16H20FN3O4/c17-13-8-10(15(18)23)3-4-11(13)9-20(12-5-6-12)16(24)19-7-1-2-14(21)22/h3-4,8,12H,1-2,5-7,9H2,(H2,18,23)(H,19,24)(H,21,22)
InChIKeyVOHNBYKOQJIZSH-UHFFFAOYSA-N
XLogP1.46
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
CID 122021537
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CID 122022106
4-(4-carbamoyl-2-fluoroanilino)butanoic acid
CID 43656925
1-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 56825447
4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3-fluorobenzamide
CID 61232434
6-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]amino]hexanoic acid
CID 61435678
4-[4-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]phenoxy]benzamide
CID 56545378
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60839972
3-fluoro-4-[[methyl(piperidin-3-yl)amino]methyl]benzamide
CID 63642494
4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 55001169
4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
CID 122021913
4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide
CID 122568629

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid (CID 122022034) is 4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid is NC(=O)c1ccc(CN(C(=O)NCCCC(=O)O)C2CC2)c(F)c1.
What is the InChIKey of 4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid?
The InChIKey is VOHNBYKOQJIZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4/c17-13-8-10(15(18)23)3-4-11(13)9-20(12-5-6-12)16(24)19-7-1-2-14(21)22/h3-4,8,12H,1-2,5-7,9H2,(H2,18,23)(H,19,24)(H,21,22).
What are the key properties of 4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid?
4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid has a molecular weight of 337.35 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).