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

C14H20N2O3 — CID 63794615

IUPAC3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
SMILESCC(C)C(N)C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-7-6-10-4-3-5-11(8-10)14(18)19/h3-5,8-9,12H,6-7,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIGUIUMYVHPQWNM-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.03
Rot. Bonds6

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

3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid (PubChem CID 63794615) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
PubChem CID63794615
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
SMILESCC(C)C(N)C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-7-6-10-4-3-5-11(8-10)14(18)19/h3-5,8-9,12H,6-7,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIGUIUMYVHPQWNM-UHFFFAOYSA-N
XLogP1.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
(2R)-2-amino-3-methyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 79013185
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylbutanamide
CID 43566282
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
2-amino-N-[2-(3-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119270589
3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
CID 81088349
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
CID 167950641
3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 115287296
3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
CID 63794928

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid (CID 63794615) is 3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid is CC(C)C(N)C(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid?
The InChIKey is IGUIUMYVHPQWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-7-6-10-4-3-5-11(8-10)14(18)19/h3-5,8-9,12H,6-7,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid?
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.03, 6 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-methylbutanoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 63794615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).