3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid

C14H20N2O4 — CID 107145552

IUPAC3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
SMILESCCCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C14H20N2O4/c1-3-4-5-10(15)13(17)16-11-8-9(14(18)19)6-7-12(11)20-2/h6-8,10H,3-5,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyZDCGXPDMZHXDOL-JTQLQIEISA-N
MW280.32 g/mol
LogP1.85
Rot. Bonds7

About 3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid

3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid (PubChem CID 107145552) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
PubChem CID107145552
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
SMILESCCCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C14H20N2O4/c1-3-4-5-10(15)13(17)16-11-8-9(14(18)19)6-7-12(11)20-2/h6-8,10H,3-5,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyZDCGXPDMZHXDOL-JTQLQIEISA-N
XLogP1.85
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzamide
CID 103831255
2-amino-N-(5-tert-butyl-2-methoxyphenyl)hexanamide
CID 60852777
N-(5-acetamido-2-methoxyphenyl)-2-aminohexanamide
CID 60853865
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
2-amino-N-(4-chloro-2,5-dimethoxyphenyl)hexanamide
CID 60853463
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
2-amino-N-(2,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119263329
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
4-methoxy-3-(propylcarbamothioylamino)benzoic acid
CID 100555293

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid (CID 107145552) is 3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid is CCCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid?
The InChIKey is ZDCGXPDMZHXDOL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-4-5-10(15)13(17)16-11-8-9(14(18)19)6-7-12(11)20-2/h6-8,10H,3-5,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid?
3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 107145552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).