5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid

C14H18N2O5 — CID 61162411

IUPAC5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)CC(N)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-7(2)3-11(15)12(17)16-10-5-8(13(18)19)4-9(6-10)14(20)21/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyXCWPPNJGZBCCST-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.39
Rot. Bonds6

About 5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid

5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 61162411) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID61162411
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)CC(N)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-7(2)3-11(15)12(17)16-10-5-8(13(18)19)4-9(6-10)14(20)21/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyXCWPPNJGZBCCST-UHFFFAOYSA-N
XLogP1.39
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid
CID 62475221
5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid
CID 61160490
2-amino-N-(3,5-dibromo-4-hydroxyphenyl)-4-methylpentanamide
CID 13419970
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
CID 61159275
2-amino-4-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 24710340
(2R)-2-amino-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide
CID 107701657
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-tert-butylbenzamide
CID 119712954
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-phenylbenzamide
CID 119756457
2-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-methylpropanoic acid
CID 104903758
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 65491406

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid (CID 61162411) is 5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid is CC(C)CC(N)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is XCWPPNJGZBCCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-7(2)3-11(15)12(17)16-10-5-8(13(18)19)4-9(6-10)14(20)21/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid?
5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 61162411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).