4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid

C16H21FN2O5 — CID 122093802

IUPAC4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1c(F)ccc(NC(=O)NC(C)(C)CCC(=O)O)c1C
InChIInChI=1S/C16H21FN2O5/c1-9-11(6-5-10(17)13(9)14(22)24-4)18-15(23)19-16(2,3)8-7-12(20)21/h5-6H,7-8H2,1-4H3,(H,20,21)(H2,18,19,23)
InChIKeyBYYCPNWZRXMCGO-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.69
Rot. Bonds6

About 4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid

4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122093802) has the molecular formula C16H21FN2O5 and a molecular weight of 340.35 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122093802
Molecular FormulaC16H21FN2O5
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1c(F)ccc(NC(=O)NC(C)(C)CCC(=O)O)c1C
InChIInChI=1S/C16H21FN2O5/c1-9-11(6-5-10(17)13(9)14(22)24-4)18-15(23)19-16(2,3)8-7-12(20)21/h5-6H,7-8H2,1-4H3,(H,20,21)(H2,18,19,23)
InChIKeyBYYCPNWZRXMCGO-UHFFFAOYSA-N
XLogP2.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122079676
4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122086650
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122088492
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 122092588
methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate
CID 169359380
4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62049442
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
4-methyl-4-[(3-methyl-4-pyridinyl)carbamoylamino]pentanoic acid
CID 122088445
4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 122087696
4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122091101

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 122093802) is 4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid is COC(=O)c1c(F)ccc(NC(=O)NC(C)(C)CCC(=O)O)c1C.
What is the InChIKey of 4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is BYYCPNWZRXMCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5/c1-9-11(6-5-10(17)13(9)14(22)24-4)18-15(23)19-16(2,3)8-7-12(20)21/h5-6H,7-8H2,1-4H3,(H,20,21)(H2,18,19,23).
What are the key properties of 4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 340.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122093802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).