2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid

C11H14N2O4 — CID 82547100

IUPAC2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid
SMILESNCc1ccccc1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H14N2O4/c12-5-7-3-1-2-4-8(7)10(15)13-9(6-14)11(16)17/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)
InChIKeyYXCYBXPLRSFCSB-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.68
Rot. Bonds5

About 2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid

2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 82547100) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid
PubChem CID82547100
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid
SMILESNCc1ccccc1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H14N2O4/c12-5-7-3-1-2-4-8(7)10(15)13-9(6-14)11(16)17/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)
InChIKeyYXCYBXPLRSFCSB-UHFFFAOYSA-N
XLogP-0.68
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
CID 656417
2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxypropanoic acid
CID 110463513
methyl 3-hydroxy-2-[[2-(methoxymethyl)benzoyl]amino]propanoate
CID 43623509
3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid
CID 18717058
2-[[2-(aminomethyl)benzoyl]amino]acetic acid
CID 57129733
2-(2-aminoethyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65314197
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107949365
3-hydroxy-2-[[2-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 3102731
3-hydroxy-2-[(2-propoxybenzoyl)amino]propanoic acid
CID 3102729
4-hydroxy-2-[[2-(methoxymethyl)benzoyl]amino]butanoic acid
CID 61243092
2-[(2-amino-2-phenylacetyl)amino]-3-hydroxypropanoic acid
CID 61157194
2-[[2-[2-(methylamino)ethyl]benzoyl]amino]butanoic acid
CID 104547663

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid (CID 82547100) is 2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid is NCc1ccccc1C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is YXCYBXPLRSFCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c12-5-7-3-1-2-4-8(7)10(15)13-9(6-14)11(16)17/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17).
What are the key properties of 2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid?
2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 238.24 g/mol, XLogP of -0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 82547100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).