(2S)-2-(4-carbamimidoylanilino)propanoic acid

C10H13N3O2 — CID 54030870

IUPAC(2S)-2-(4-carbamimidoylanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C10H13N3O2/c1-6(10(14)15)13-8-4-2-7(3-5-8)9(11)12/h2-6,13H,1H3,(H3,11,12)(H,14,15)/t6-/m0/s1
InChIKeyLFMRKBZXCPKORX-LURJTMIESA-N
MW207.23 g/mol
LogP0.86
Rot. Bonds4

About (2S)-2-(4-carbamimidoylanilino)propanoic acid

(2S)-2-(4-carbamimidoylanilino)propanoic acid (PubChem CID 54030870) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2S)-2-(4-carbamimidoylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-carbamimidoylanilino)propanoic acid
PubChem CID54030870
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name(2S)-2-(4-carbamimidoylanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C10H13N3O2/c1-6(10(14)15)13-8-4-2-7(3-5-8)9(11)12/h2-6,13H,1H3,(H3,11,12)(H,14,15)/t6-/m0/s1
InChIKeyLFMRKBZXCPKORX-LURJTMIESA-N
XLogP0.86
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-carbamimidoylanilino)propanoic acid?
The IUPAC name of (2S)-2-(4-carbamimidoylanilino)propanoic acid (CID 54030870) is (2S)-2-(4-carbamimidoylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(4-carbamimidoylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(4-carbamimidoylanilino)propanoic acid is [H]/N=C(\N)c1ccc(N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-carbamimidoylanilino)propanoic acid?
The InChIKey is LFMRKBZXCPKORX-LURJTMIESA-N. The full InChI is InChI=1S/C10H13N3O2/c1-6(10(14)15)13-8-4-2-7(3-5-8)9(11)12/h2-6,13H,1H3,(H3,11,12)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-(4-carbamimidoylanilino)propanoic acid?
(2S)-2-(4-carbamimidoylanilino)propanoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-carbamimidoylanilino)propanoic acid is sourced from PubChem (CID 54030870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).