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

C14H17FN2O5 — CID 10380789

IUPAC(2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](N)CC(=O)OCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H17FN2O5/c1-8(14(20)21)17-13(19)11(16)6-12(18)22-7-9-2-4-10(15)5-3-9/h2-5,8,11H,6-7,16H2,1H3,(H,17,19)(H,20,21)/t8-,11+/m0/s1
InChIKeyANPOQCKEARYYEY-GZMMTYOYSA-N
MW312.30 g/mol
LogP0.18
Rot. Bonds7

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

(2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 10380789) has the molecular formula C14H17FN2O5 and a molecular weight of 312.30 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid
PubChem CID10380789
Molecular FormulaC14H17FN2O5
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Name(2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](N)CC(=O)OCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H17FN2O5/c1-8(14(20)21)17-13(19)11(16)6-12(18)22-7-9-2-4-10(15)5-3-9/h2-5,8,11H,6-7,16H2,1H3,(H,17,19)(H,20,21)/t8-,11+/m0/s1
InChIKeyANPOQCKEARYYEY-GZMMTYOYSA-N
XLogP0.18
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid (CID 10380789) is (2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](N)CC(=O)OCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is ANPOQCKEARYYEY-GZMMTYOYSA-N. The full InChI is InChI=1S/C14H17FN2O5/c1-8(14(20)21)17-13(19)11(16)6-12(18)22-7-9-2-4-10(15)5-3-9/h2-5,8,11H,6-7,16H2,1H3,(H,17,19)(H,20,21)/t8-,11+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 312.30 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-4-[(4-fluorophenyl)methoxy]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 10380789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).