2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid

C13H17FN2O3 — CID 65218757

IUPAC2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-2-10(12(17)18)8-16-13(19)15-7-9-4-3-5-11(14)6-9/h3-6,10H,2,7-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyUUCAKBRJNZTRFE-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.74
Rot. Bonds6

About 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid

2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid (PubChem CID 65218757) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid
PubChem CID65218757
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-2-10(12(17)18)8-16-13(19)15-7-9-4-3-5-11(14)6-9/h3-6,10H,2,7-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyUUCAKBRJNZTRFE-UHFFFAOYSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352
2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217601
2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65218846
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933
2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
1-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)urea
CID 47172429
1-[(3-fluorophenyl)methyl]-3-sulfanylurea
CID 141033956
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898606
2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid
CID 115186223
1-[(3-fluorophenyl)methyl]-3-[(E)-prop-1-enyl]urea
CID 108909716

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid (CID 65218757) is 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NCc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid?
The InChIKey is UUCAKBRJNZTRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-2-10(12(17)18)8-16-13(19)15-7-9-4-3-5-11(14)6-9/h3-6,10H,2,7-8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid?
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65218757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).