3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid

C9H16N2O5 — CID 89403463

IUPAC3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid
SMILESNC(CCCCNC(=O)CC(=O)O)OC=O
InChIInChI=1S/C9H16N2O5/c10-7(16-6-12)3-1-2-4-11-8(13)5-9(14)15/h6-7H,1-5,10H2,(H,11,13)(H,14,15)
InChIKeyGYAQFQFOVVJWBJ-UHFFFAOYSA-N
MW232.24 g/mol
LogP-0.79
Rot. Bonds9

About 3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid

3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid (PubChem CID 89403463) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid
PubChem CID89403463
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid
SMILESNC(CCCCNC(=O)CC(=O)O)OC=O
InChIInChI=1S/C9H16N2O5/c10-7(16-6-12)3-1-2-4-11-8(13)5-9(14)15/h6-7H,1-5,10H2,(H,11,13)(H,14,15)
InChIKeyGYAQFQFOVVJWBJ-UHFFFAOYSA-N
XLogP-0.79
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] formate
CID 176804186
[(1R)-1-amino-5-(2-hydroxypent-4-ynoylamino)pentyl] formate
CID 89403450
[1-amino-5-(2-azidoethoxycarbonylamino)pentyl] formate
CID 122607485
[(1R)-1-amino-5-(1,3-thiazolidine-4-carbonylamino)pentyl] formate
CID 89403467
1-aminopentyl formate
CID 57047704
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
4-amino-N-(5-amino-6-oxohexyl)-5-oxopentanamide
CID 138742930
4-[[(5S)-5-amino-6-hydroxyhexyl]amino]-4-oxobutanoic acid
CID 131955130
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoic acid
CID 147492080
(2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid
CID 169441011
(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid
CID 171057519

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid (CID 89403463) is 3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid is NC(CCCCNC(=O)CC(=O)O)OC=O.
What is the InChIKey of 3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid?
The InChIKey is GYAQFQFOVVJWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c10-7(16-6-12)3-1-2-4-11-8(13)5-9(14)15/h6-7H,1-5,10H2,(H,11,13)(H,14,15).
What are the key properties of 3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid?
3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid has a molecular weight of 232.24 g/mol, XLogP of -0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 89403463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).