(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid

C12H15FN2O4 — CID 107827366

IUPAC(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(C(=O)N[C@@H](CCO)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2O4/c1-15(9-4-2-8(13)3-5-9)12(19)14-10(6-7-16)11(17)18/h2-5,10,16H,6-7H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyVYEBACXVNRIPAT-JTQLQIEISA-N
MW270.26 g/mol
LogP0.81
Rot. Bonds5

About (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107827366) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID107827366
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(C(=O)N[C@@H](CCO)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2O4/c1-15(9-4-2-8(13)3-5-9)12(19)14-10(6-7-16)11(17)18/h2-5,10,16H,6-7H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyVYEBACXVNRIPAT-JTQLQIEISA-N
XLogP0.81
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145944
(2R)-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107827402
1-(4-fluorophenyl)-1-methyl-3-propan-2-ylurea
CID 115588406
2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid
CID 107736952
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221688
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 62003259
(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566902
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 61229882
3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 81083727
(2R)-2-[[2-(4-fluorophenoxy)-2-methylpropanoyl]amino]-4-hydroxybutanoic acid
CID 107822709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid (CID 107827366) is (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid is CN(C(=O)N[C@@H](CCO)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is VYEBACXVNRIPAT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-15(9-4-2-8(13)3-5-9)12(19)14-10(6-7-16)11(17)18/h2-5,10,16H,6-7H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 270.26 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107827366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).