2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid

C13H25N3O4 — CID 107223923

IUPAC2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H25N3O4/c1-3-11(12(18)19)14(2)13(20)16-6-4-5-15(7-8-16)9-10-17/h11,17H,3-10H2,1-2H3,(H,18,19)
InChIKeyIBUCFUNFMNEWNG-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.10
Rot. Bonds5

About 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid

2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid (PubChem CID 107223923) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid
PubChem CID107223923
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H25N3O4/c1-3-11(12(18)19)14(2)13(20)16-6-4-5-15(7-8-16)9-10-17/h11,17H,3-10H2,1-2H3,(H,18,19)
InChIKeyIBUCFUNFMNEWNG-UHFFFAOYSA-N
XLogP-0.10
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62777323
4-(2-hydroxyethyl)-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 78942634
2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid
CID 107223921
2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-methylamino]butanoic acid
CID 62479586
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 61201269
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214384
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 61202561
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-methylamino]butanoic acid
CID 43592289
2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 107223969
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60841644
4-(2-hydroxyethyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43501412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid (CID 107223923) is 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid?
The InChIKey is IBUCFUNFMNEWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-3-11(12(18)19)14(2)13(20)16-6-4-5-15(7-8-16)9-10-17/h11,17H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid?
2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.10, 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]-methylamino]butanoic acid is sourced from PubChem (CID 107223923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).