3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid

C15H22N2O3 — CID 63795309

IUPAC3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
SMILESCCC(C)C(N)C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-8-7-11-5-4-6-12(9-11)15(19)20/h4-6,9-10,13H,3,7-8,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyASQYKEPDXZIPMZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.42
Rot. Bonds7

About 3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid

3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid (PubChem CID 63795309) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
PubChem CID63795309
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
SMILESCCC(C)C(N)C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-8-7-11-5-4-6-12(9-11)15(19)20/h4-6,9-10,13H,3,7-8,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyASQYKEPDXZIPMZ-UHFFFAOYSA-N
XLogP1.42
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
(2S)-2-amino-3-methyl-N-(2-phenylethyl)pentanamide;hydrochloride
CID 67640844
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylpentanamide
CID 43566279
3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
CID 81088349
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
(2S)-2-amino-3-methyl-N-(3-phenylpropyl)pentanamide
CID 22690930
3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 63794758
3-[[(2-amino-3-methylpentanoyl)amino]methyl]-N-methylbenzamide
CID 119719976

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid (CID 63795309) is 3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid is CCC(C)C(N)C(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid?
The InChIKey is ASQYKEPDXZIPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-8-7-11-5-4-6-12(9-11)15(19)20/h4-6,9-10,13H,3,7-8,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid?
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 63795309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).