4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid

C14H20N2O3 — CID 62838380

IUPAC4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
SMILESCCNCC(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-3-15-8-10(2)13(17)16-9-11-4-6-12(7-5-11)14(18)19/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPNYUIPJMZCBUGS-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.25
Rot. Bonds7

About 4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid

4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid (PubChem CID 62838380) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
PubChem CID62838380
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
SMILESCCNCC(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-3-15-8-10(2)13(17)16-9-11-4-6-12(7-5-11)14(18)19/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPNYUIPJMZCBUGS-UHFFFAOYSA-N
XLogP1.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 62837304
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028
N-[2-(benzylamino)-2-oxoethyl]-3-(ethylamino)-2-methylpropanamide
CID 62851864
3-(ethylamino)-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384852
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid
CID 65227428
3-(ethylamino)-2-methyl-N-(naphthalen-1-ylmethyl)propanamide
CID 62839648
3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
CID 115164577
4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
CID 116676938
4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
CID 119165629
3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
CID 107265225
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid (CID 62838380) is 4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid is CCNCC(C)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid?
The InChIKey is PNYUIPJMZCBUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-15-8-10(2)13(17)16-9-11-4-6-12(7-5-11)14(18)19/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid?
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 62838380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).