5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane

C18H25NO7 — CID 142411320

IUPAC5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane
SMILESCC.CC(=O)O[C@@H](C)C(=O)Nc1c(C)c(C(=O)O)c(C)c(C(=O)O)c1C
InChIInChI=1S/C16H19NO7.C2H6/c1-6-11(15(20)21)7(2)13(8(3)12(6)16(22)23)17-14(19)9(4)24-10(5)18;1-2/h9H,1-5H3,(H,17,19)(H,20,21)(H,22,23);1-2H3/t9-;/m0./s1
InChIKeyAIPVVSFJHLSREV-FVGYRXGTSA-N
MW367.40 g/mol
LogP2.92
Rot. Bonds5

About 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane

5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane (PubChem CID 142411320) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane.

Molecular Properties

Compound Name5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane
PubChem CID142411320
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Name5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane
SMILESCC.CC(=O)O[C@@H](C)C(=O)Nc1c(C)c(C(=O)O)c(C)c(C(=O)O)c1C
InChIInChI=1S/C16H19NO7.C2H6/c1-6-11(15(20)21)7(2)13(8(3)12(6)16(22)23)17-14(19)9(4)24-10(5)18;1-2/h9H,1-5H3,(H,17,19)(H,20,21)(H,22,23);1-2H3/t9-;/m0./s1
InChIKeyAIPVVSFJHLSREV-FVGYRXGTSA-N
XLogP2.92
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane with MolForge

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Related Compounds

[1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate
CID 176560336
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
[1-[3-(2-acetyloxypropanoylamino)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]anilino]-1-oxopropan-2-yl] acetate
CID 88683937
(2S)-2-acetyloxypropanoic acid
CID 6326324
[1-(2-aminoanilino)-1-oxopropan-2-yl] acetate
CID 167409598
(2S)-2-acetyloxypropanoic acid;hydrochloride
CID 87235291
[1-[2-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl] acetate
CID 59722273
methyl 2-(2-acetyloxypropanoylamino)benzoate
CID 23255845
methyl 2-[[(2S)-2-acetyloxypropanoyl]amino]benzoate
CID 129389746
[(2S)-1-(2-carbamoylanilino)-1-oxopropan-2-yl] acetate
CID 11075874
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 17419619

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane?
The IUPAC name of 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane (CID 142411320) is 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane.
What is the SMILES notation for 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane?
The canonical SMILES for 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane is CC.CC(=O)O[C@@H](C)C(=O)Nc1c(C)c(C(=O)O)c(C)c(C(=O)O)c1C.
What is the InChIKey of 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane?
The InChIKey is AIPVVSFJHLSREV-FVGYRXGTSA-N. The full InChI is InChI=1S/C16H19NO7.C2H6/c1-6-11(15(20)21)7(2)13(8(3)12(6)16(22)23)17-14(19)9(4)24-10(5)18;1-2/h9H,1-5H3,(H,17,19)(H,20,21)(H,22,23);1-2H3/t9-;/m0./s1.
What are the key properties of 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane?
5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane has a molecular weight of 367.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-acetyloxypropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxylic acid;ethane is sourced from PubChem (CID 142411320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).