2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid

C12H23N3O5 — CID 135242549

IUPAC2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NC(CCCCN)OC=O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-2-5-9(11(17)18)14-12(19)15-10(20-8-16)6-3-4-7-13/h8-10H,2-7,13H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyPATDWQAINJVXTG-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.17
Rot. Bonds11

About 2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid

2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid (PubChem CID 135242549) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid
PubChem CID135242549
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NC(CCCCN)OC=O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-2-5-9(11(17)18)14-12(19)15-10(20-8-16)6-3-4-7-13/h8-10H,2-7,13H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyPATDWQAINJVXTG-UHFFFAOYSA-N
XLogP0.17
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.17
H-Bond Donors ≤ 54
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1R)-1-formyloxy-3-(2H-tetrazol-5-yl)propyl]carbamoylamino]pentanoic acid
CID 90352267
(2S)-2-(5-aminopentanoylamino)pentanoic acid
CID 103869799
(2R)-2-(4-aminobutanoylamino)pentanoic acid
CID 103869889
(2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid
CID 177124684
(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 89270152
(2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
CID 159237240
(2S)-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]pentanoic acid
CID 107566492
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid
CID 134210611
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid?
The IUPAC name of 2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid (CID 135242549) is 2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid is CCCC(NC(=O)NC(CCCCN)OC=O)C(=O)O.
What is the InChIKey of 2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid?
The InChIKey is PATDWQAINJVXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-2-5-9(11(17)18)14-12(19)15-10(20-8-16)6-3-4-7-13/h8-10H,2-7,13H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid?
2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 0.17, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 135242549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).