2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid

C14H19FN2O3 — CID 3676816

IUPAC2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-9(2)7-12(13(18)19)17-14(20)16-8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXHFCBRZIYMTRCB-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.12
Rot. Bonds6

About 2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid

2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 3676816) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
PubChem CID3676816
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-9(2)7-12(13(18)19)17-14(20)16-8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXHFCBRZIYMTRCB-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 61229882
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid
CID 113363536
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 62992295
(2R)-N-ethyl-2-[(4-fluorophenyl)methylcarbamoylamino]propanamide
CID 38214366
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
3-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl-methylamino]-2-methylpropanoic acid
CID 119228249
(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 2282609
2-[1-(4-fluorophenyl)propan-2-ylamino]-4-methylpentanoic acid
CID 114829624

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid (CID 3676816) is 2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)NCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is XHFCBRZIYMTRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(2)7-12(13(18)19)17-14(20)16-8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 3676816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).