methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate

C12H13Cl2NO4 — CID 124571933

IUPACmethyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@H](C)O
InChIInChI=1S/C12H13Cl2NO4/c1-6(16)10(12(18)19-2)15-11(17)7-3-8(13)5-9(14)4-7/h3-6,10,16H,1-2H3,(H,15,17)/t6-,10-/m0/s1
InChIKeyLNWCGRMABWODSQ-WKEGUHRASA-N
MW306.15 g/mol
LogP1.65
Rot. Bonds4

About methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate

methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate (PubChem CID 124571933) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
PubChem CID124571933
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Namemethyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@H](C)O
InChIInChI=1S/C12H13Cl2NO4/c1-6(16)10(12(18)19-2)15-11(17)7-3-8(13)5-9(14)4-7/h3-6,10,16H,1-2H3,(H,15,17)/t6-,10-/m0/s1
InChIKeyLNWCGRMABWODSQ-WKEGUHRASA-N
XLogP1.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate
CID 18734716
methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
CID 103827001
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
3,5-dichloro-N-[(2R)-1-methoxypropan-2-yl]benzamide
CID 30481549
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
CID 113347317
3,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183248
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate (CID 124571933) is methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate is COC(=O)[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@H](C)O.
What is the InChIKey of methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate?
The InChIKey is LNWCGRMABWODSQ-WKEGUHRASA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-6(16)10(12(18)19-2)15-11(17)7-3-8(13)5-9(14)4-7/h3-6,10,16H,1-2H3,(H,15,17)/t6-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate?
methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate has a molecular weight of 306.15 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate is sourced from PubChem (CID 124571933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).