methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate

C13H17NO6 — CID 158401056

IUPACmethyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1cc(C)c(O)c(OC)c1
InChIInChI=1S/C13H17NO6/c1-7-4-8(5-10(19-2)11(7)16)12(17)14-9(6-15)13(18)20-3/h4-5,9,15-16H,6H2,1-3H3,(H,14,17)/t9-/m0/s1
InChIKeyGYCKKFHJWSYWJS-VIFPVBQESA-N
MW283.28 g/mol
LogP-0.03
Rot. Bonds5

About methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate

methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate (PubChem CID 158401056) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate
PubChem CID158401056
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1cc(C)c(O)c(OC)c1
InChIInChI=1S/C13H17NO6/c1-7-4-8(5-10(19-2)11(7)16)12(17)14-9(6-15)13(18)20-3/h4-5,9,15-16H,6H2,1-3H3,(H,14,17)/t9-/m0/s1
InChIKeyGYCKKFHJWSYWJS-VIFPVBQESA-N
XLogP-0.03
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
CID 20624102
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
CID 100914230
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024
methyl 3-hydroxy-2-(pyridine-4-carbonylamino)propanoate
CID 43407026
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 59949684
methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 59948534
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
CID 20624112

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate (CID 158401056) is methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate is COC(=O)[C@H](CO)NC(=O)c1cc(C)c(O)c(OC)c1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate?
The InChIKey is GYCKKFHJWSYWJS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO6/c1-7-4-8(5-10(19-2)11(7)16)12(17)14-9(6-15)13(18)20-3/h4-5,9,15-16H,6H2,1-3H3,(H,14,17)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate?
methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate has a molecular weight of 283.28 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 158401056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).