4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid

C12H16N2O4 — CID 107836274

IUPAC4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid
SMILESNCc1ccc(C(=O)NCCC(O)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c13-7-8-1-3-9(4-2-8)11(16)14-6-5-10(15)12(17)18/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)
InChIKeyBUYDNWFEWXCOHF-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.29
Rot. Bonds6

About 4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid

4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107836274) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid
PubChem CID107836274
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid
SMILESNCc1ccc(C(=O)NCCC(O)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c13-7-8-1-3-9(4-2-8)11(16)14-6-5-10(15)12(17)18/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)
InChIKeyBUYDNWFEWXCOHF-UHFFFAOYSA-N
XLogP-0.29
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 114006820
4-[(4-carbamoylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832721
(2S)-2-hydroxy-4-(pyridine-4-carbonylamino)butanoic acid
CID 107834157
4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832074
(2S)-2-hydroxy-4-[(4-propan-2-yloxybenzoyl)amino]butanoic acid
CID 107833905
4-(aminomethyl)-N-(3-cyanopropyl)benzamide
CID 62667032
(2S)-4-[(3,5-dichlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107834723
(2S)-2-hydroxy-4-(pyridazine-4-carbonylamino)butanoic acid
CID 107834971
4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832355
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid
CID 114006336
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid (CID 107836274) is 4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid is NCc1ccc(C(=O)NCCC(O)C(=O)O)cc1.
What is the InChIKey of 4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is BUYDNWFEWXCOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-7-8-1-3-9(4-2-8)11(16)14-6-5-10(15)12(17)18/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18).
What are the key properties of 4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid?
4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107836274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).