5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid

C15H20ClNO4 — CID 82012987

IUPAC5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)C(C)Oc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-10(6-7-14(18)19)9-17-15(20)11(2)21-13-5-3-4-12(16)8-13/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyIGDCUVYTHXZUMR-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.72
Rot. Bonds8

About 5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid

5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid (PubChem CID 82012987) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid
PubChem CID82012987
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)C(C)Oc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-10(6-7-14(18)19)9-17-15(20)11(2)21-13-5-3-4-12(16)8-13/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyIGDCUVYTHXZUMR-UHFFFAOYSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N-(2-methylpropyl)propanamide
CID 966270
2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid
CID 65220537
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
3-[2-(3-chlorophenoxy)propanoylamino]-2-methoxypropanoic acid
CID 106107230
N-(2-amino-2-methylpropyl)-2-(3-chlorophenoxy)propanamide
CID 81483033
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
2-(3-chlorophenoxy)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119506597
(2S)-2-(3-chlorophenoxy)-N-[(2-chlorophenyl)methyl]propanamide
CID 894862
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
(2R)-2-(3-chlorophenoxy)-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]propanamide
CID 95604391
(2S)-2-(3-chlorophenoxy)-N-(3-propan-2-yloxypropyl)propanamide
CID 92647207
(2R)-2-(3-chlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 2169959

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid (CID 82012987) is 5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)C(C)Oc1cccc(Cl)c1.
What is the InChIKey of 5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid?
The InChIKey is IGDCUVYTHXZUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-10(6-7-14(18)19)9-17-15(20)11(2)21-13-5-3-4-12(16)8-13/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid?
5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenoxy)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82012987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).