2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid

C16H22ClNO5 — CID 119208643

IUPAC2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid
SMILESCCCOc1c(Cl)cc(C(=O)N(C)C(C)C(=O)O)cc1OCC
InChIInChI=1S/C16H22ClNO5/c1-5-7-23-14-12(17)8-11(9-13(14)22-6-2)15(19)18(4)10(3)16(20)21/h8-10H,5-7H2,1-4H3,(H,20,21)
InChIKeyLGWSKMSRKMGDPP-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.07
Rot. Bonds8

About 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid

2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid (PubChem CID 119208643) has the molecular formula C16H22ClNO5 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid
PubChem CID119208643
Molecular FormulaC16H22ClNO5
Molecular Weight343.81 g/mol
Exact Mass343.12
IUPAC Name2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid
SMILESCCCOc1c(Cl)cc(C(=O)N(C)C(C)C(=O)O)cc1OCC
InChIInChI=1S/C16H22ClNO5/c1-5-7-23-14-12(17)8-11(9-13(14)22-6-2)15(19)18(4)10(3)16(20)21/h8-10H,5-7H2,1-4H3,(H,20,21)
InChIKeyLGWSKMSRKMGDPP-UHFFFAOYSA-N
XLogP3.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid
CID 119209294
3-chloro-5-ethoxy-N,N-di(propan-2-yl)-4-propoxybenzamide
CID 56530425
3-chloro-5-ethoxy-N-[(2R)-2-(ethylamino)propyl]-4-propoxybenzamide
CID 120652489
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-ethoxy-4-propoxybenzamide;hydrochloride
CID 120506829
N-(3-amino-2-methylpropyl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 119996833
3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111871
3-chloro-N-[(2-ethoxyphenyl)methyl]-5-methoxy-N-methyl-4-propoxybenzamide
CID 60526368
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 8958163
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55401581
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-3-chloro-5-ethoxy-4-propoxybenzamide
CID 51954145

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid (CID 119208643) is 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid is CCCOc1c(Cl)cc(C(=O)N(C)C(C)C(=O)O)cc1OCC.
What is the InChIKey of 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid?
The InChIKey is LGWSKMSRKMGDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO5/c1-5-7-23-14-12(17)8-11(9-13(14)22-6-2)15(19)18(4)10(3)16(20)21/h8-10H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid?
2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid has a molecular weight of 343.81 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 119208643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).