(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid

C12H14ClNO6 — CID 80748225

IUPAC(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
SMILESCOc1cc(C(=O)N[C@H](CO)C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C12H14ClNO6/c1-19-9-4-6(3-7(13)10(9)20-2)11(16)14-8(5-15)12(17)18/h3-4,8,15H,5H2,1-2H3,(H,14,16)(H,17,18)/t8-/m1/s1
InChIKeyAREZLZYQARVUNT-MRVPVSSYSA-N
MW303.70 g/mol
LogP0.53
Rot. Bonds6

About (2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid

(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid (PubChem CID 80748225) has the molecular formula C12H14ClNO6 and a molecular weight of 303.70 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
PubChem CID80748225
Molecular FormulaC12H14ClNO6
Molecular Weight303.70 g/mol
Exact Mass303.05
IUPAC Name(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
SMILESCOc1cc(C(=O)N[C@H](CO)C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C12H14ClNO6/c1-19-9-4-6(3-7(13)10(9)20-2)11(16)14-8(5-15)12(17)18/h3-4,8,15H,5H2,1-2H3,(H,14,16)(H,17,18)/t8-/m1/s1
InChIKeyAREZLZYQARVUNT-MRVPVSSYSA-N
XLogP0.53
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 92922298
3-chloro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzamide
CID 43419055
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]-4,5-dimethoxybenzamide
CID 93041589
2-[(3,5-dichloro-4-methoxybenzoyl)amino]pentanoic acid
CID 43631004
(2R)-4-amino-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821455
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-4,5-dimethoxybenzamide
CID 103759053
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid
CID 120693130
3,5-dichloro-N-(1,3-dihydroxypropan-2-yl)-4-methoxybenzamide
CID 65315023
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid
CID 16773565
3-chloro-4,5-dimethoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301224

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid (CID 80748225) is (2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid is COc1cc(C(=O)N[C@H](CO)C(=O)O)cc(Cl)c1OC.
What is the InChIKey of (2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is AREZLZYQARVUNT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14ClNO6/c1-19-9-4-6(3-7(13)10(9)20-2)11(16)14-8(5-15)12(17)18/h3-4,8,15H,5H2,1-2H3,(H,14,16)(H,17,18)/t8-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid?
(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 303.70 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80748225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).