2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride

C10H14ClN3O2 — CID 140515646

IUPAC2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)C(N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H13N3O2.ClH/c11-8(12)10(13,9(14)15)6-7-4-2-1-3-5-7;/h1-5H,6,13H2,(H3,11,12)(H,14,15);1H
InChIKeyXPLRQPSJWAZCLC-UHFFFAOYSA-N
MW243.69 g/mol
LogP0.37
Rot. Bonds4

About 2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride

2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride (PubChem CID 140515646) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride.

Molecular Properties

Compound Name2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride
PubChem CID140515646
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)C(N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H13N3O2.ClH/c11-8(12)10(13,9(14)15)6-7-4-2-1-3-5-7;/h1-5H,6,13H2,(H3,11,12)(H,14,15);1H
InChIKeyXPLRQPSJWAZCLC-UHFFFAOYSA-N
XLogP0.37
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,3-diamino-2-benzyl-3-oxopropanoic acid
CID 62705603
2,2-dibenzylpropanediimidamide
CID 68501472
(2R)-2-amino-2-methyl-3-phenylpropanimidamide
CID 70333912
N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide
CID 22875389
2,3-diamino-2-(aminomethyl)-3-iminopropanoic acid
CID 123261205
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid
CID 174352242
(2R)-2-amino-2-(aminomethyl)-3-phenylpropanoic acid
CID 91046027
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride?
The IUPAC name of 2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride (CID 140515646) is 2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride.
What is the SMILES notation for 2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride?
The canonical SMILES for 2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride is Cl.[H]/N=C(\N)C(N)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride?
The InChIKey is XPLRQPSJWAZCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.ClH/c11-8(12)10(13,9(14)15)6-7-4-2-1-3-5-7;/h1-5H,6,13H2,(H3,11,12)(H,14,15);1H.
What are the key properties of 2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride?
2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride has a molecular weight of 243.69 g/mol, XLogP of 0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride is sourced from PubChem (CID 140515646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).