(2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid

C15H21FN2O3 — CID 107145902

IUPAC(2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(CC)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-3-5-9-13(14(19)20)17-15(21)18(4-2)12-8-6-7-11(16)10-12/h6-8,10,13H,3-5,9H2,1-2H3,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyVOMWQOKKWJKZIX-ZDUSSCGKSA-N
MW296.34 g/mol
LogP3.01
Rot. Bonds7

About (2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid

(2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid (PubChem CID 107145902) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is (2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid
PubChem CID107145902
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name(2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(CC)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-3-5-9-13(14(19)20)17-15(21)18(4-2)12-8-6-7-11(16)10-12/h6-8,10,13H,3-5,9H2,1-2H3,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyVOMWQOKKWJKZIX-ZDUSSCGKSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]acetic acid
CID 62709879
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145944
(2R)-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107827402
2-[[ethyl(phenyl)carbamoyl]amino]pentanedioic acid
CID 61191995
(2S)-2-[[ethyl-(3-hydroxyphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 107737365
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
(2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107827403
(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145950
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120614981
2-[[3-(3-fluorophenyl)cyclobutyl]amino]hexanoic acid
CID 122039640
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid (CID 107145902) is (2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N(CC)c1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid?
The InChIKey is VOMWQOKKWJKZIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-3-5-9-13(14(19)20)17-15(21)18(4-2)12-8-6-7-11(16)10-12/h6-8,10,13H,3-5,9H2,1-2H3,(H,17,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid?
(2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid has a molecular weight of 296.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 107145902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).