3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid

C18H17F2NO5 — CID 176955943

IUPAC3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid
SMILESO=C(Cc1ccccc1)NC(C(=O)O)C(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H17F2NO5/c19-18(20)26-13-8-6-12(7-9-13)16(23)15(17(24)25)21-14(22)10-11-4-2-1-3-5-11/h1-9,15-16,18,23H,10H2,(H,21,22)(H,24,25)
InChIKeyYLWSSGQLWQPZFR-UHFFFAOYSA-N
MW365.33 g/mol
LogP2.13
Rot. Bonds8

About 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid

3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 176955943) has the molecular formula C18H17F2NO5 and a molecular weight of 365.33 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid
PubChem CID176955943
Molecular FormulaC18H17F2NO5
Molecular Weight365.33 g/mol
Exact Mass365.11
IUPAC Name3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid
SMILESO=C(Cc1ccccc1)NC(C(=O)O)C(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H17F2NO5/c19-18(20)26-13-8-6-12(7-9-13)16(23)15(17(24)25)21-14(22)10-11-4-2-1-3-5-11/h1-9,15-16,18,23H,10H2,(H,21,22)(H,24,25)
InChIKeyYLWSSGQLWQPZFR-UHFFFAOYSA-N
XLogP2.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-hydroxy-3-phenyl-2-[(2-phenylacetyl)amino]propanoic acid
CID 54231221
2-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]-3-methylpentanoic acid
CID 119211861
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 84579662
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 24597044
3-[4-(difluoromethoxy)phenyl]-2-fluoro-3-hydroxypropanoic acid
CID 79366363
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-phenylpropanamide
CID 111424772
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324482
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
CID 94426491
2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
CID 23138043
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176955913
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 6874469
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid (CID 176955943) is 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid is O=C(Cc1ccccc1)NC(C(=O)O)C(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is YLWSSGQLWQPZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO5/c19-18(20)26-13-8-6-12(7-9-13)16(23)15(17(24)25)21-14(22)10-11-4-2-1-3-5-11/h1-9,15-16,18,23H,10H2,(H,21,22)(H,24,25).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid?
3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 365.33 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 176955943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).