3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid

C12H21N3O4 — CID 55003133

IUPAC3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCC(=O)N1CCCN(C(=O)NC(C)CC(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c1-9(8-11(17)18)13-12(19)15-5-3-4-14(6-7-15)10(2)16/h9H,3-8H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyNUIMNLHTEWCVSB-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.11
Rot. Bonds3

About 3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid

3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 55003133) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID55003133
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCC(=O)N1CCCN(C(=O)NC(C)CC(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c1-9(8-11(17)18)13-12(19)15-5-3-4-14(6-7-15)10(2)16/h9H,3-8H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyNUIMNLHTEWCVSB-UHFFFAOYSA-N
XLogP0.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423085
3-(thiomorpholine-4-carbonylamino)butanoic acid
CID 61200427
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 61202728
3-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 61191657
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 55003085
3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62969872
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)butanoic acid
CID 55165606
N-butan-2-ylpyrrolidine-1-carboxamide
CID 17217776
N-propan-2-ylazetidine-1-carboxamide
CID 126972093
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
5-(piperidine-1-carbonylamino)hexanoic acid
CID 82854268
3-[(3-methoxypiperidine-1-carbonyl)amino]butanoic acid
CID 102962940

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 55003133) is 3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is CC(=O)N1CCCN(C(=O)NC(C)CC(=O)O)CC1.
What is the InChIKey of 3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is NUIMNLHTEWCVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-9(8-11(17)18)13-12(19)15-5-3-4-14(6-7-15)10(2)16/h9H,3-8H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 55003133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).