3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid

C17H21Cl2NO4 — CID 120688817

IUPAC3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)NC(Cc1cc(Cl)cc(Cl)c1)C(=O)O)C1CCOCC1
InChIInChI=1S/C17H21Cl2NO4/c1-10(12-2-4-24-5-3-12)16(21)20-15(17(22)23)8-11-6-13(18)9-14(19)7-11/h6-7,9-10,12,15H,2-5,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyPZJISWJUAVPMRM-UHFFFAOYSA-N
MW374.26 g/mol
LogP3.17
Rot. Bonds6

About 3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid

3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid (PubChem CID 120688817) has the molecular formula C17H21Cl2NO4 and a molecular weight of 374.26 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid
PubChem CID120688817
Molecular FormulaC17H21Cl2NO4
Molecular Weight374.26 g/mol
Exact Mass373.08
IUPAC Name3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)NC(Cc1cc(Cl)cc(Cl)c1)C(=O)O)C1CCOCC1
InChIInChI=1S/C17H21Cl2NO4/c1-10(12-2-4-24-5-3-12)16(21)20-15(17(22)23)8-11-6-13(18)9-14(19)7-11/h6-7,9-10,12,15H,2-5,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyPZJISWJUAVPMRM-UHFFFAOYSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120689181
3-(3,5-dichlorophenyl)-2-(spiro[2.2]pentane-2-carbonylamino)propanoic acid
CID 122108245
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 116676904
2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977923
2-(2-cyclopropylpropanoylamino)pentanoic acid
CID 83147334
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-2-(oxan-4-yl)propanamide
CID 99785131
(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366510
(2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(oxan-4-yl)propanamide
CID 99718392
(2S)-2-(2-cyclopropylpropanoylamino)-4-methoxy-4-oxobutanoic acid
CID 83146560
2-acetamido-3-[1-(oxan-4-yl)ethylamino]propanoic acid
CID 114115133
3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid (CID 120688817) is 3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid is CC(C(=O)NC(Cc1cc(Cl)cc(Cl)c1)C(=O)O)C1CCOCC1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid?
The InChIKey is PZJISWJUAVPMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO4/c1-10(12-2-4-24-5-3-12)16(21)20-15(17(22)23)8-11-6-13(18)9-14(19)7-11/h6-7,9-10,12,15H,2-5,8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid?
3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid has a molecular weight of 374.26 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 120688817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).