(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid

C11H14N2O4 — CID 114006820

IUPAC(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
SMILESNCc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C11H14N2O4/c12-5-7-1-3-8(4-2-7)10(15)13-6-9(14)11(16)17/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyXHGMDPGMZXXGNL-VIFPVBQESA-N
MW238.24 g/mol
LogP-0.68
Rot. Bonds5

About (2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 114006820) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID114006820
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
SMILESNCc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C11H14N2O4/c12-5-7-1-3-8(4-2-7)10(15)13-6-9(14)11(16)17/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyXHGMDPGMZXXGNL-VIFPVBQESA-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

4-[[4-(aminomethyl)benzoyl]amino]-2-hydroxybutanoic acid
CID 107836274
(2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 107833643
2-hydroxy-3-[(4-iodobenzoyl)amino]propanoic acid
CID 66167865
4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
CID 81073583
(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid
CID 107833075
(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006812
4-(aminomethyl)-N-(2-phenylbutyl)benzamide;hydrochloride
CID 119271718
3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107702673
4-(aminomethyl)-N-(2-oxopropyl)benzamide
CID 23579223
3-[(3,5-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66165173
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107229542
(2S)-2-hydroxy-3-[[2-(4-hydroxyphenyl)acetyl]amino]propanoic acid
CID 107833634

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid (CID 114006820) is (2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid is NCc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is XHGMDPGMZXXGNL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4/c12-5-7-1-3-8(4-2-7)10(15)13-6-9(14)11(16)17/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-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 (2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 114006820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).