(3-carbamimidoylphenyl) (2S)-2-aminopropanoate

C10H13N3O2 — CID 68930399

IUPAC(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
SMILES[H]/N=C(\N)c1cccc(OC(=O)[C@H](C)N)c1
InChIInChI=1S/C10H13N3O2/c1-6(11)10(14)15-8-4-2-3-7(5-8)9(12)13/h2-6H,11H2,1H3,(H3,12,13)/t6-/m0/s1
InChIKeyUQMUNQPJHFFCEZ-LURJTMIESA-N
MW207.23 g/mol
LogP0.22
Rot. Bonds3

About (3-carbamimidoylphenyl) (2S)-2-aminopropanoate

(3-carbamimidoylphenyl) (2S)-2-aminopropanoate (PubChem CID 68930399) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is (3-carbamimidoylphenyl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
PubChem CID68930399
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
SMILES[H]/N=C(\N)c1cccc(OC(=O)[C@H](C)N)c1
InChIInChI=1S/C10H13N3O2/c1-6(11)10(14)15-8-4-2-3-7(5-8)9(12)13/h2-6H,11H2,1H3,(H3,12,13)/t6-/m0/s1
InChIKeyUQMUNQPJHFFCEZ-LURJTMIESA-N
XLogP0.22
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-acetylphenyl) (2S)-2-aminopropanoate
CID 121364925
(3-benzoylphenyl) (2S)-2-aminopropanoate
CID 18635238
3-butan-2-yloxybenzenecarboximidamide
CID 42656931
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
CID 59749242
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
1-(3-propan-2-yloxyphenyl)ethanimine
CID 144635422
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
azanium 3-carbamimidoylbenzoate
CID 69273733
3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
CID 141009968
3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride
CID 174976207
3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
CID 156508315

Frequently Asked Questions

What is the IUPAC name of (3-carbamimidoylphenyl) (2S)-2-aminopropanoate?
The IUPAC name of (3-carbamimidoylphenyl) (2S)-2-aminopropanoate (CID 68930399) is (3-carbamimidoylphenyl) (2S)-2-aminopropanoate.
What is the SMILES notation for (3-carbamimidoylphenyl) (2S)-2-aminopropanoate?
The canonical SMILES for (3-carbamimidoylphenyl) (2S)-2-aminopropanoate is [H]/N=C(\N)c1cccc(OC(=O)[C@H](C)N)c1.
What is the InChIKey of (3-carbamimidoylphenyl) (2S)-2-aminopropanoate?
The InChIKey is UQMUNQPJHFFCEZ-LURJTMIESA-N. The full InChI is InChI=1S/C10H13N3O2/c1-6(11)10(14)15-8-4-2-3-7(5-8)9(12)13/h2-6H,11H2,1H3,(H3,12,13)/t6-/m0/s1.
What are the key properties of (3-carbamimidoylphenyl) (2S)-2-aminopropanoate?
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate has a molecular weight of 207.23 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamimidoylphenyl) (2S)-2-aminopropanoate is sourced from PubChem (CID 68930399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).