5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid

C14H18N2O5 — CID 65229252

IUPAC5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
SMILESCCCC(CN)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-2-3-8(7-15)12(17)16-11-5-9(13(18)19)4-10(6-11)14(20)21/h4-6,8H,2-3,7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNUHYXLPTMSZLKC-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.40
Rot. Bonds7

About 5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid

5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid (PubChem CID 65229252) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
PubChem CID65229252
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
SMILESCCCC(CN)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-2-3-8(7-15)12(17)16-11-5-9(13(18)19)4-10(6-11)14(20)21/h4-6,8H,2-3,7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNUHYXLPTMSZLKC-UHFFFAOYSA-N
XLogP1.40
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid
CID 61160490
3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
CID 65225321
2-(aminomethyl)-N-(3-chloro-4-methylphenyl)pentanamide
CID 65224354
methyl 4-[2-(aminomethyl)pentanoylamino]benzoate
CID 65229383
ethyl N-[4-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
CID 65225386
methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
CID 65229667
(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
CID 115342316
3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 103869561
2-(aminomethyl)-N-[3-(sulfamoylamino)phenyl]pentanamide
CID 65225216
1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913984
2-(aminomethyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]pentanamide
CID 65224864
5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid
CID 61162411

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid (CID 65229252) is 5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid is CCCC(CN)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid?
The InChIKey is NUHYXLPTMSZLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-3-8(7-15)12(17)16-11-5-9(13(18)19)4-10(6-11)14(20)21/h4-6,8H,2-3,7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid?
5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 65229252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).