2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid

C10H19N3O3 — CID 62823266

IUPAC2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid
SMILESNC(=O)CCN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C10H19N3O3/c11-9(14)2-5-12-3-1-4-13(7-6-12)8-10(15)16/h1-8H2,(H2,11,14)(H,15,16)
InChIKeyYCOYKWAXLQPASI-UHFFFAOYSA-N
MW229.28 g/mol
LogP-1.05
Rot. Bonds5

About 2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823266) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823266
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid
SMILESNC(=O)CCN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C10H19N3O3/c11-9(14)2-5-12-3-1-4-13(7-6-12)8-10(15)16/h1-8H2,(H2,11,14)(H,15,16)
InChIKeyYCOYKWAXLQPASI-UHFFFAOYSA-N
XLogP-1.05
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
3-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]propanamide
CID 63336166
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255326
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetamide
CID 63309616
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]acetamide
CID 43252657
2-(azetidin-1-yl)acetamide
CID 18923030
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid
CID 63892098

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid (CID 62823266) is 2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid is NC(=O)CCN1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is YCOYKWAXLQPASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c11-9(14)2-5-12-3-1-4-13(7-6-12)8-10(15)16/h1-8H2,(H2,11,14)(H,15,16).
What are the key properties of 2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 229.28 g/mol, XLogP of -1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).