2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid

C13H19N3O4 — CID 107838735

IUPAC2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
SMILESCNCc1cccc(NC(=O)NCCC(O)C(=O)O)c1
InChIInChI=1S/C13H19N3O4/c1-14-8-9-3-2-4-10(7-9)16-13(20)15-6-5-11(17)12(18)19/h2-4,7,11,14,17H,5-6,8H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyTVARFIOWUKRUMW-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.36
Rot. Bonds7

About 2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid

2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 107838735) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID107838735
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
SMILESCNCc1cccc(NC(=O)NCCC(O)C(=O)O)c1
InChIInChI=1S/C13H19N3O4/c1-14-8-9-3-2-4-10(7-9)16-13(20)15-6-5-11(17)12(18)19/h2-4,7,11,14,17H,5-6,8H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyTVARFIOWUKRUMW-UHFFFAOYSA-N
XLogP0.36
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 80540752
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65223578
2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
CID 79463447
4-[(4-ethylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838166
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61408535
4-[(3,4-dichlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835081
4-hydroxy-N-[3-(methylaminomethyl)phenyl]pentanamide
CID 79192534
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 80541759
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
2-hydroxy-4-[(4-methoxy-3-methylphenyl)carbamoylamino]butanoic acid
CID 107839048

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid (CID 107838735) is 2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid is CNCc1cccc(NC(=O)NCCC(O)C(=O)O)c1.
What is the InChIKey of 2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is TVARFIOWUKRUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-14-8-9-3-2-4-10(7-9)16-13(20)15-6-5-11(17)12(18)19/h2-4,7,11,14,17H,5-6,8H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid?
2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.36, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 107838735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).