methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate

C13H17NO5 — CID 11230931

IUPACmethyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)[C@@H](C)O
InChIInChI=1S/C13H17NO5/c1-8(15)11(13(17)19-3)14-12(16)9-4-6-10(18-2)7-5-9/h4-8,11,15H,1-3H3,(H,14,16)/t8-,11+/m1/s1
InChIKeyIVGPUIRENVPOMY-KCJUWKMLSA-N
MW267.28 g/mol
LogP0.35
Rot. Bonds5

About methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate

methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate (PubChem CID 11230931) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
PubChem CID11230931
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)[C@@H](C)O
InChIInChI=1S/C13H17NO5/c1-8(15)11(13(17)19-3)14-12(16)9-4-6-10(18-2)7-5-9/h4-8,11,15H,1-3H3,(H,14,16)/t8-,11+/m1/s1
InChIKeyIVGPUIRENVPOMY-KCJUWKMLSA-N
XLogP0.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-methoxybenzamide
CID 58343536
methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7613130
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid
CID 54549450
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(pyridine-4-carbonylamino)propanoate
CID 84581693
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 9138538
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70868505

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate (CID 11230931) is methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate?
The InChIKey is IVGPUIRENVPOMY-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(15)11(13(17)19-3)14-12(16)9-4-6-10(18-2)7-5-9/h4-8,11,15H,1-3H3,(H,14,16)/t8-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate?
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate has a molecular weight of 267.28 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate is sourced from PubChem (CID 11230931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).