2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid

C17H24N2O7 — CID 46227558

IUPAC2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1ccc(O)c(OC)c1
InChIInChI=1S/C17H24N2O7/c1-9(2)7-11(16(23)26-4)18-17(24)19-14(15(21)22)10-5-6-12(20)13(8-10)25-3/h5-6,8-9,11,14,20H,7H2,1-4H3,(H,21,22)(H2,18,19,24)/t11-,14?/m0/s1
InChIKeyZWTKHFHBGBHKOJ-ZSOXZCCMSA-N
MW368.39 g/mol
LogP1.41
Rot. Bonds8

About 2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid

2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid (PubChem CID 46227558) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid
PubChem CID46227558
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1ccc(O)c(OC)c1
InChIInChI=1S/C17H24N2O7/c1-9(2)7-11(16(23)26-4)18-17(24)19-14(15(21)22)10-5-6-12(20)13(8-10)25-3/h5-6,8-9,11,14,20H,7H2,1-4H3,(H,21,22)(H2,18,19,24)/t11-,14?/m0/s1
InChIKeyZWTKHFHBGBHKOJ-ZSOXZCCMSA-N
XLogP1.41
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid (CID 46227558) is 2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid is COC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1ccc(O)c(OC)c1.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid?
The InChIKey is ZWTKHFHBGBHKOJ-ZSOXZCCMSA-N. The full InChI is InChI=1S/C17H24N2O7/c1-9(2)7-11(16(23)26-4)18-17(24)19-14(15(21)22)10-5-6-12(20)13(8-10)25-3/h5-6,8-9,11,14,20H,7H2,1-4H3,(H,21,22)(H2,18,19,24)/t11-,14?/m0/s1.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid?
2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid has a molecular weight of 368.39 g/mol, XLogP of 1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid is sourced from PubChem (CID 46227558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).