2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid

C18H17Cl2NO4 — CID 3454202

IUPAC2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H17Cl2NO4/c1-11(25-16-8-7-13(19)10-14(16)20)17(22)21-15(18(23)24)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyPUKIGCHCNIOKOQ-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.57
Rot. Bonds7

About 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid

2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid (PubChem CID 3454202) has the molecular formula C18H17Cl2NO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
PubChem CID3454202
Molecular FormulaC18H17Cl2NO4
Molecular Weight382.24 g/mol
Exact Mass381.05
IUPAC Name2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H17Cl2NO4/c1-11(25-16-8-7-13(19)10-14(16)20)17(22)21-15(18(23)24)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyPUKIGCHCNIOKOQ-UHFFFAOYSA-N
XLogP3.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7506041
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7506039
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137081024
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051462
N-benzyl-2-[2-(2,4-dichlorophenoxy)propanoylamino]propanamide
CID 60571534
(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61138004
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 3825551
methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate
CID 7324378
(2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051493
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 2169643
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid (CID 3454202) is 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is PUKIGCHCNIOKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO4/c1-11(25-16-8-7-13(19)10-14(16)20)17(22)21-15(18(23)24)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid?
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 382.24 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 3454202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).