5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid

C15H21FN2O3 — CID 104686189

IUPAC5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N(C)Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-11(14(19)20)5-4-8-17-15(21)18(2)10-12-6-3-7-13(16)9-12/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNKLCMTJDNOXNTR-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.47
Rot. Bonds7

About 5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid

5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid (PubChem CID 104686189) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
PubChem CID104686189
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N(C)Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-11(14(19)20)5-4-8-17-15(21)18(2)10-12-6-3-7-13(16)9-12/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNKLCMTJDNOXNTR-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.47
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

5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686336
(2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010506
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 78892593
2-chloro-N-[(3-fluorophenyl)methyl-methylcarbamoyl]propanamide
CID 43328957
2-methyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 62671339
5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686420
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189481
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
1-[(3-fluorophenyl)methyl]-1-methyl-3-[(2-methylphenyl)methyl]urea
CID 86916303
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 28931995

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid (CID 104686189) is 5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)N(C)Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid?
The InChIKey is NKLCMTJDNOXNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-11(14(19)20)5-4-8-17-15(21)18(2)10-12-6-3-7-13(16)9-12/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid?
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104686189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).