3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid

C14H19NO5 — CID 166290114

IUPAC3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid
SMILESCO[C@H](C)[C@@H](CO)NC(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H19NO5/c1-8-10(5-4-6-11(8)14(18)19)13(17)15-12(7-16)9(2)20-3/h4-6,9,12,16H,7H2,1-3H3,(H,15,17)(H,18,19)/t9-,12-/m1/s1
InChIKeyAVAHOKXUGSJIJJ-BXKDBHETSA-N
MW281.31 g/mol
LogP0.82
Rot. Bonds6

About 3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid

3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid (PubChem CID 166290114) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid
PubChem CID166290114
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid
SMILESCO[C@H](C)[C@@H](CO)NC(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H19NO5/c1-8-10(5-4-6-11(8)14(18)19)13(17)15-12(7-16)9(2)20-3/h4-6,9,12,16H,7H2,1-3H3,(H,15,17)(H,18,19)/t9-,12-/m1/s1
InChIKeyAVAHOKXUGSJIJJ-BXKDBHETSA-N
XLogP0.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid
CID 166290185
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
3-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 82829211
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]benzoic acid
CID 93366028
2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 174610230
2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methoxybenzamide
CID 75498984
2,3-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79249315
3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 107097794
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(methoxymethyl)benzamide
CID 79247451
3-bromo-N-(1-ethoxy-3-methylbutan-2-yl)-2-methylbenzamide
CID 103274844
3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide
CID 107859822

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid (CID 166290114) is 3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid is CO[C@H](C)[C@@H](CO)NC(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid?
The InChIKey is AVAHOKXUGSJIJJ-BXKDBHETSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8-10(5-4-6-11(8)14(18)19)13(17)15-12(7-16)9(2)20-3/h4-6,9,12,16H,7H2,1-3H3,(H,15,17)(H,18,19)/t9-,12-/m1/s1.
What are the key properties of 3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid?
3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 166290114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).