(2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid

C14H18FN3O4 — CID 10403175

IUPAC(2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C(N)CC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FN3O4/c1-8(14(21)22)18-13(20)11(16)6-12(19)17-7-9-2-4-10(15)5-3-9/h2-5,8,11H,6-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t8-,11?/m1/s1
InChIKeyBEMIMUZOEYYLQS-RZZZFEHKSA-N
MW311.31 g/mol
LogP-0.25
Rot. Bonds7

About (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid

(2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 10403175) has the molecular formula C14H18FN3O4 and a molecular weight of 311.31 g/mol. Its IUPAC name is (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid
PubChem CID10403175
Molecular FormulaC14H18FN3O4
Molecular Weight311.31 g/mol
Exact Mass311.13
IUPAC Name(2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C(N)CC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FN3O4/c1-8(14(21)22)18-13(20)11(16)6-12(19)17-7-9-2-4-10(15)5-3-9/h2-5,8,11H,6-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t8-,11?/m1/s1
InChIKeyBEMIMUZOEYYLQS-RZZZFEHKSA-N
XLogP-0.25
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid
CID 10405541
(2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid
CID 11394327
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
CID 58987527
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
N-[4-[(4-fluorophenyl)methylamino]-4-oxobutan-2-yl]benzamide
CID 51195280
2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid
CID 115181057
(2R)-2-[[(4S)-4-amino-5-(benzylamino)-5-oxopentanoyl]amino]propanoic acid
CID 11381255
N'-[(4-fluorophenyl)methyl]-2-methylpentanediamide
CID 68558290
N-[(4-fluorophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60852513
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid (CID 10403175) is (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid is C[C@@H](NC(=O)C(N)CC(=O)NCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is BEMIMUZOEYYLQS-RZZZFEHKSA-N. The full InChI is InChI=1S/C14H18FN3O4/c1-8(14(21)22)18-13(20)11(16)6-12(19)17-7-9-2-4-10(15)5-3-9/h2-5,8,11H,6-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t8-,11?/m1/s1.
What are the key properties of (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid?
(2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 311.31 g/mol, XLogP of -0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 10403175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).