2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid

C8H17N5O5 — CID 87555565

IUPAC2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid
SMILES[H]/N=C(\N)N(CCCC(N)(CCO)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H17N5O5/c9-7(10)12(13(17)18)4-1-2-8(11,3-5-14)6(15)16/h14H,1-5,11H2,(H3,9,10)(H,15,16)
InChIKeyKASVPADAGCJBEH-UHFFFAOYSA-N
MW263.25 g/mol
LogP-1.68
Rot. Bonds8

About 2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid

2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid (PubChem CID 87555565) has the molecular formula C8H17N5O5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid.

Molecular Properties

Compound Name2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid
PubChem CID87555565
Molecular FormulaC8H17N5O5
Molecular Weight263.25 g/mol
Exact Mass263.12
IUPAC Name2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid
SMILES[H]/N=C(\N)N(CCCC(N)(CCO)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H17N5O5/c9-7(10)12(13(17)18)4-1-2-8(11,3-5-14)6(15)16/h14H,1-5,11H2,(H3,9,10)(H,15,16)
InChIKeyKASVPADAGCJBEH-UHFFFAOYSA-N
XLogP-1.68
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid?
The IUPAC name of 2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid (CID 87555565) is 2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid.
What is the SMILES notation for 2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid?
The canonical SMILES for 2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid is [H]/N=C(\N)N(CCCC(N)(CCO)C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid?
The InChIKey is KASVPADAGCJBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O5/c9-7(10)12(13(17)18)4-1-2-8(11,3-5-14)6(15)16/h14H,1-5,11H2,(H3,9,10)(H,15,16).
What are the key properties of 2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid?
2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid has a molecular weight of 263.25 g/mol, XLogP of -1.68, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[carbamimidoyl(nitro)amino]-2-(2-hydroxyethyl)pentanoic acid is sourced from PubChem (CID 87555565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).