(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid

C12H14ClNO5 — CID 92922298

IUPAC(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C12H14ClNO5/c1-6(12(16)17)14-11(15)7-4-8(13)10(19-3)9(5-7)18-2/h4-6H,1-3H3,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyDMDMLTICGJMNJE-LURJTMIESA-N
MW287.70 g/mol
LogP1.56
Rot. Bonds5

About (2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid

(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid (PubChem CID 92922298) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
PubChem CID92922298
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C12H14ClNO5/c1-6(12(16)17)14-11(15)7-4-8(13)10(19-3)9(5-7)18-2/h4-6H,1-3H3,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyDMDMLTICGJMNJE-LURJTMIESA-N
XLogP1.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 80748225
3-chloro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzamide
CID 43419055
(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120525982
2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120523671
2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 119348890
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-4,5-dimethoxybenzamide
CID 103759053
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]-4,5-dimethoxybenzamide
CID 93041589
3-chloro-4,5-dimethoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301224
(2R)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79011316
3-chloro-4,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 26253252
(2S)-2-[(4,5-dichloro-2-methoxybenzoyl)amino]propanoic acid
CID 119942883
3-chloro-4,5-dimethoxy-N-[(2R)-2-phenylpropyl]benzamide
CID 9301624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid (CID 92922298) is (2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid is COc1cc(C(=O)N[C@@H](C)C(=O)O)cc(Cl)c1OC.
What is the InChIKey of (2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid?
The InChIKey is DMDMLTICGJMNJE-LURJTMIESA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-6(12(16)17)14-11(15)7-4-8(13)10(19-3)9(5-7)18-2/h4-6H,1-3H3,(H,14,15)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid?
(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid has a molecular weight of 287.70 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 92922298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).