(3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid

C5H11N5O2 — CID 141220669

IUPAC(3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid
SMILES[H]/N=C(\N)C(CNC(=O)O)/C(N)=N/[H]
InChIInChI=1S/C5H11N5O2/c6-3(7)2(4(8)9)1-10-5(11)12/h2,10H,1H2,(H3,6,7)(H3,8,9)(H,11,12)
InChIKeyYMRGBZGMHFGBDI-UHFFFAOYSA-N
MW173.18 g/mol
LogP-1.26
Rot. Bonds4

About (3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid

(3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid (PubChem CID 141220669) has the molecular formula C5H11N5O2 and a molecular weight of 173.18 g/mol. Its IUPAC name is (3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid.

Molecular Properties

Compound Name(3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid
PubChem CID141220669
Molecular FormulaC5H11N5O2
Molecular Weight173.18 g/mol
Exact Mass173.09
IUPAC Name(3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid
SMILES[H]/N=C(\N)C(CNC(=O)O)/C(N)=N/[H]
InChIInChI=1S/C5H11N5O2/c6-3(7)2(4(8)9)1-10-5(11)12/h2,10H,1H2,(H3,6,7)(H3,8,9)(H,11,12)
InChIKeyYMRGBZGMHFGBDI-UHFFFAOYSA-N
XLogP-1.26
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500173.18
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
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 (3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid?
The IUPAC name of (3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid (CID 141220669) is (3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid.
What is the SMILES notation for (3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid?
The canonical SMILES for (3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid is [H]/N=C(\N)C(CNC(=O)O)/C(N)=N/[H].
What is the InChIKey of (3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid?
The InChIKey is YMRGBZGMHFGBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N5O2/c6-3(7)2(4(8)9)1-10-5(11)12/h2,10H,1H2,(H3,6,7)(H3,8,9)(H,11,12).
What are the key properties of (3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid?
(3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid has a molecular weight of 173.18 g/mol, XLogP of -1.26, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-carbamimidoyl-3-iminopropyl)carbamic acid is sourced from PubChem (CID 141220669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).