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

C14H27N3O4 — CID 107223921

IUPAC2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C14H27N3O4/c1-3-12(2)17(11-13(19)20)14(21)16-6-4-5-15(7-8-16)9-10-18/h12,18H,3-11H2,1-2H3,(H,19,20)
InChIKeyLGUZQNJKEUZVRZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.29
Rot. Bonds6

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

2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid (PubChem CID 107223921) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid
PubChem CID107223921
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C14H27N3O4/c1-3-12(2)17(11-13(19)20)14(21)16-6-4-5-15(7-8-16)9-10-18/h12,18H,3-11H2,1-2H3,(H,19,20)
InChIKeyLGUZQNJKEUZVRZ-UHFFFAOYSA-N
XLogP0.29
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 61201269
2-[butan-2-yl-[4-(2-methylpropyl)piperazine-1-carbonyl]amino]acetic acid
CID 62776812
2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-methylamino]butanoic acid
CID 107223923
4-(2-hydroxyethyl)-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 78942634
2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 107223969
2-[butan-2-yl-(4-cyclopropylpiperazine-1-carbonyl)amino]acetic acid
CID 61443373
2-[tert-butyl-[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]acetic acid
CID 79257419
2-[butan-2-yl-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]acetic acid
CID 112626820
2-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl(butan-2-yl)amino]acetic acid
CID 79943366
2-[butan-2-yl-[2-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 61407553
2-[(4-butan-2-ylpiperazine-1-carbonyl)-propan-2-ylamino]acetic acid
CID 62775745
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214384

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid (CID 107223921) is 2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid?
The InChIKey is LGUZQNJKEUZVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-3-12(2)17(11-13(19)20)14(21)16-6-4-5-15(7-8-16)9-10-18/h12,18H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid?
2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid has a molecular weight of 301.39 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 107223921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).