(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid

C12H15FN2O3 — CID 78971015

IUPAC(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)N(C)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-8(11(16)17)14-12(18)15(2)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,14,18)(H,16,17)/t8-/m0/s1
InChIKeyUTIORGKLZOMLLQ-QMMMGPOBSA-N
MW254.26 g/mol
LogP1.44
Rot. Bonds4

About (2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid

(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 78971015) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is (2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
PubChem CID78971015
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)N(C)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-8(11(16)17)14-12(18)15(2)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,14,18)(H,16,17)/t8-/m0/s1
InChIKeyUTIORGKLZOMLLQ-QMMMGPOBSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010281
1-[(2-fluorophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 115575226
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 61413250
2-[[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]propanoic acid
CID 43466993
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
2-acetamido-N-[(2-fluorophenyl)methyl]-N-methylpropanamide
CID 78769021
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638125
(2S)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 78967862
(2S)-2-acetamido-N-[(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 31138547
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
N-[(2-fluorophenyl)methyl]-N-methyl-2,2-diphenylacetamide
CID 4803955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid (CID 78971015) is (2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid is C[C@H](NC(=O)N(C)Cc1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is UTIORGKLZOMLLQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-8(11(16)17)14-12(18)15(2)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,14,18)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 78971015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).