2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid

C11H21N3O3 — CID 61402822

IUPAC2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)N1CCCNCC1
InChIInChI=1S/C11H21N3O3/c1-9(2)14(8-10(15)16)11(17)13-6-3-4-12-5-7-13/h9,12H,3-8H2,1-2H3,(H,15,16)
InChIKeyVCNQKCIYHWUPEA-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.20
Rot. Bonds3

About 2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid

2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid (PubChem CID 61402822) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid
PubChem CID61402822
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)N1CCCNCC1
InChIInChI=1S/C11H21N3O3/c1-9(2)14(8-10(15)16)11(17)13-6-3-4-12-5-7-13/h9,12H,3-8H2,1-2H3,(H,15,16)
InChIKeyVCNQKCIYHWUPEA-UHFFFAOYSA-N
XLogP0.20
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-cyclopropylpiperazine-1-carbonyl)-propan-2-ylamino]acetic acid
CID 61443277
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 61201269
2-[(4-butan-2-ylpiperazine-1-carbonyl)-propan-2-ylamino]acetic acid
CID 62775745
N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide
CID 79152199
3-[tert-butyl(1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61402978
2-[3,6-dihydro-2H-pyridine-1-carbonyl(propan-2-yl)amino]acetic acid
CID 114411684
N-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 16791160
[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid
CID 155126001
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
2-[methyl(propan-2-yl)amino]-1-piperazin-1-ylethanone
CID 24701593
2-(1,4-diazepan-1-yl)-N-ethyl-N-propan-2-ylacetamide
CID 62838070
2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 81474434

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid (CID 61402822) is 2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)N1CCCNCC1.
What is the InChIKey of 2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid?
The InChIKey is VCNQKCIYHWUPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-9(2)14(8-10(15)16)11(17)13-6-3-4-12-5-7-13/h9,12H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid?
2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid has a molecular weight of 243.31 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 61402822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).