2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid

C15H22N2O3 — CID 65350517

IUPAC2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid
SMILESCC(CCN)CCC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-11(7-8-16)5-6-14(18)17-13-4-2-3-12(9-13)10-15(19)20/h2-4,9,11H,5-8,10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeySAOWMWWGVJOVFO-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.02
Rot. Bonds8

About 2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid

2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid (PubChem CID 65350517) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid
PubChem CID65350517
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid
SMILESCC(CCN)CCC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-11(7-8-16)5-6-14(18)17-13-4-2-3-12(9-13)10-15(19)20/h2-4,9,11H,5-8,10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeySAOWMWWGVJOVFO-UHFFFAOYSA-N
XLogP2.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid
CID 81080665
2-[3-[(6-amino-4,4-dimethylhexanoyl)amino]phenyl]acetic acid
CID 65349861
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
CID 120688421
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
5-amino-N-[3-[(dimethylamino)methyl]phenyl]-4-methylpentanamide
CID 82011163
2-[3-[[5-(ethylamino)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351665
2-[5-[(6-amino-4-methylhexanoyl)amino]-2-pyridinyl]acetic acid
CID 107341135
2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119352064
3-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306277

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid (CID 65350517) is 2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid is CC(CCN)CCC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid?
The InChIKey is SAOWMWWGVJOVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(7-8-16)5-6-14(18)17-13-4-2-3-12(9-13)10-15(19)20/h2-4,9,11H,5-8,10,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid?
2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid has a molecular weight of 278.35 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid is sourced from PubChem (CID 65350517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).