methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate

C13H17NO6 — CID 9277507

IUPACmethyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H17NO6/c1-18-10-5-4-8(6-11(10)19-2)12(16)14-9(7-15)13(17)20-3/h4-6,9,15H,7H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyMTYMMXJMKPZWGS-VIFPVBQESA-N
MW283.28 g/mol
LogP-0.03
Rot. Bonds6

About methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate

methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate (PubChem CID 9277507) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
PubChem CID9277507
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H17NO6/c1-18-10-5-4-8(6-11(10)19-2)12(16)14-9(7-15)13(17)20-3/h4-6,9,15H,7H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyMTYMMXJMKPZWGS-VIFPVBQESA-N
XLogP-0.03
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate
CID 158401056
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid
CID 119237902
methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate
CID 11013454
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
CID 59949158
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
N-(1-aminooxypropan-2-yl)-3,4-dimethoxybenzamide
CID 112501675

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate (CID 9277507) is methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate?
The InChIKey is MTYMMXJMKPZWGS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO6/c1-18-10-5-4-8(6-11(10)19-2)12(16)14-9(7-15)13(17)20-3/h4-6,9,15H,7H2,1-3H3,(H,14,16)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate?
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate has a molecular weight of 283.28 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 9277507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).