3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid

C16H22ClNO4 — CID 119207616

IUPAC3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(Cl)c(OC(C)C(=O)N(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C16H22ClNO4/c1-10(2)18(8-7-15(19)20)16(21)12(4)22-14-9-11(3)5-6-13(14)17/h5-6,9-10,12H,7-8H2,1-4H3,(H,19,20)
InChIKeyIVSVPMCZFSNWSU-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.13
Rot. Bonds7

About 3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid

3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid (PubChem CID 119207616) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid
PubChem CID119207616
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(Cl)c(OC(C)C(=O)N(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C16H22ClNO4/c1-10(2)18(8-7-15(19)20)16(21)12(4)22-14-9-11(3)5-6-13(14)17/h5-6,9-10,12H,7-8H2,1-4H3,(H,19,20)
InChIKeyIVSVPMCZFSNWSU-UHFFFAOYSA-N
XLogP3.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-chloro-5-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 119200706
(2R)-N-(2-amino-2-oxoethyl)-2-(2-chloro-5-methylphenoxy)-N-methylpropanamide
CID 94207951
3-[ethyl-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119190845
(2S)-2-(2-chloro-5-methylphenoxy)-N-phenylpropanamide
CID 7642896
3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989868
2-(2-chloro-5-methylphenoxy)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)propanamide
CID 75385932
N-(3-amino-2,2-dimethylpropyl)-2-(2-chloro-5-methylphenoxy)-N-methylpropanamide
CID 119656231
2-(2-chloro-5-methylphenoxy)-N-[3-[ethylsulfonyl(methyl)amino]propyl]propanamide
CID 55837892
3-[[2-(2-methoxy-5-methylphenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60830398
4-[2-(2-chlorophenoxy)propanoyl-methylamino]butanoic acid
CID 43359977
3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid
CID 119207373
N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide
CID 167827659

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid (CID 119207616) is 3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid is Cc1ccc(Cl)c(OC(C)C(=O)N(CCC(=O)O)C(C)C)c1.
What is the InChIKey of 3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid?
The InChIKey is IVSVPMCZFSNWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-10(2)18(8-7-15(19)20)16(21)12(4)22-14-9-11(3)5-6-13(14)17/h5-6,9-10,12H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid?
3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid has a molecular weight of 327.81 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-5-methylphenoxy)propanoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).