2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid

C21H28ClNO7 — CID 20731123

IUPAC2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid
SMILESCCC(CC(C)(C(=O)OC)C(C)(C)C(=O)Nc1cc(Cl)ccc1C(=O)O)C(=O)OC
InChIInChI=1S/C21H28ClNO7/c1-7-12(17(26)29-5)11-21(4,19(28)30-6)20(2,3)18(27)23-15-10-13(22)8-9-14(15)16(24)25/h8-10,12H,7,11H2,1-6H3,(H,23,27)(H,24,25)
InChIKeyBBKLCSYTBKJVFU-UHFFFAOYSA-N
MW441.91 g/mol
LogP3.77
Rot. Bonds9

About 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid

2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid (PubChem CID 20731123) has the molecular formula C21H28ClNO7 and a molecular weight of 441.91 g/mol. Its IUPAC name is 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid
PubChem CID20731123
Molecular FormulaC21H28ClNO7
Molecular Weight441.91 g/mol
Exact Mass441.16
IUPAC Name2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid
SMILESCCC(CC(C)(C(=O)OC)C(C)(C)C(=O)Nc1cc(Cl)ccc1C(=O)O)C(=O)OC
InChIInChI=1S/C21H28ClNO7/c1-7-12(17(26)29-5)11-21(4,19(28)30-6)20(2,3)18(27)23-15-10-13(22)8-9-14(15)16(24)25/h8-10,12H,7,11H2,1-6H3,(H,23,27)(H,24,25)
InChIKeyBBKLCSYTBKJVFU-UHFFFAOYSA-N
XLogP3.77
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid with MolForge

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Related Compounds

5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid
CID 20731155
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
CID 115432260
methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate
CID 65264248
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
4-chloro-2-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]benzoic acid
CID 79379273
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
4-chloro-2-(2,3-dimethoxypropylamino)benzoic acid
CID 114102004
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
CID 115411628
4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61158455

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid (CID 20731123) is 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid is CCC(CC(C)(C(=O)OC)C(C)(C)C(=O)Nc1cc(Cl)ccc1C(=O)O)C(=O)OC.
What is the InChIKey of 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid?
The InChIKey is BBKLCSYTBKJVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO7/c1-7-12(17(26)29-5)11-21(4,19(28)30-6)20(2,3)18(27)23-15-10-13(22)8-9-14(15)16(24)25/h8-10,12H,7,11H2,1-6H3,(H,23,27)(H,24,25).
What are the key properties of 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid?
2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid has a molecular weight of 441.91 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 20731123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).