(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride

C11H16ClN3O2 — CID 86675966

IUPAC(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(C)[C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H15N3O2.ClH/c1-7(11(15)16)14(2)9-5-3-4-8(6-9)10(12)13;/h3-7H,1-2H3,(H3,12,13)(H,15,16);1H/t7-;/m0./s1
InChIKeyIEFVGQHVOIGXKD-FJXQXJEOSA-N
MW257.72 g/mol
LogP1.30
Rot. Bonds4

About (2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride

(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride (PubChem CID 86675966) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is (2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
PubChem CID86675966
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(C)[C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H15N3O2.ClH/c1-7(11(15)16)14(2)9-5-3-4-8(6-9)10(12)13;/h3-7H,1-2H3,(H3,12,13)(H,15,16);1H/t7-;/m0./s1
InChIKeyIEFVGQHVOIGXKD-FJXQXJEOSA-N
XLogP1.30
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.30
H-Bond Donors ≤ 53
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

3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177
methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate
CID 114467313
4-(3-carbamimidoyl-N-methylanilino)-N-methylpyridine-2-carboxamide
CID 62969464
3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide
CID 55142333
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399
2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide
CID 62970909
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)-methylamino]benzenecarboximidamide
CID 62971388
3-[methyl(nonyl)amino]benzenecarboximidamide
CID 63525360
3-[(3,5-dimethylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62971701
benzenecarboximidamide;propanoic acid
CID 159833627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride (CID 86675966) is (2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1cccc(N(C)[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride?
The InChIKey is IEFVGQHVOIGXKD-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H15N3O2.ClH/c1-7(11(15)16)14(2)9-5-3-4-8(6-9)10(12)13;/h3-7H,1-2H3,(H3,12,13)(H,15,16);1H/t7-;/m0./s1.
What are the key properties of (2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride?
(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride is sourced from PubChem (CID 86675966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).