2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid

C13H21N3O4 — CID 107223969

IUPAC2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H21N3O4/c1-2-4-16(11-12(18)19)13(20)15-6-3-5-14(7-8-15)9-10-17/h1,17H,3-11H2,(H,18,19)
InChIKeyZOTDOVDBWLCFCZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.87
Rot. Bonds5

About 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid

2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid (PubChem CID 107223969) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid
PubChem CID107223969
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H21N3O4/c1-2-4-16(11-12(18)19)13(20)15-6-3-5-14(7-8-15)9-10-17/h1,17H,3-11H2,(H,18,19)
InChIKeyZOTDOVDBWLCFCZ-UHFFFAOYSA-N
XLogP-0.87
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid
CID 107223921
2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283806
2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283292
4-(2-hydroxyethyl)-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 78942634
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284254
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 61201269
2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62825537
2-[tert-butyl-[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]acetic acid
CID 79257419
2-[ethyl(pyrrolidine-1-carbonyl)amino]acetic acid
CID 61187489
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284058
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
N-propyl-N-prop-2-ynylpyrrolidine-1-carboxamide
CID 78969952

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid (CID 107223969) is 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid?
The InChIKey is ZOTDOVDBWLCFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-2-4-16(11-12(18)19)13(20)15-6-3-5-14(7-8-15)9-10-17/h1,17H,3-11H2,(H,18,19).
What are the key properties of 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid?
2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid has a molecular weight of 283.33 g/mol, XLogP of -0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 107223969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).