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

C12H23N3O4 — CID 66001998

IUPAC3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCN1CCCN(C(=O)NCC(C)(O)CC(=O)O)CC1
InChIInChI=1S/C12H23N3O4/c1-12(19,8-10(16)17)9-13-11(18)15-5-3-4-14(2)6-7-15/h19H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyUFWMIZMQJCIPNW-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.44
Rot. Bonds4

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

3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 66001998) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID66001998
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCN1CCCN(C(=O)NCC(C)(O)CC(=O)O)CC1
InChIInChI=1S/C12H23N3O4/c1-12(19,8-10(16)17)9-13-11(18)15-5-3-4-14(2)6-7-15/h19H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyUFWMIZMQJCIPNW-UHFFFAOYSA-N
XLogP-0.44
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(8-azaspiro[4.5]decane-8-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001048
4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 106670779
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid
CID 66001043
3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 115535255
3-hydroxy-4-[(3-methoxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 107393998
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66002052
N-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxamide
CID 78951144
2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 65297555
1-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115446252
4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 104968130
4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001243

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 66001998) is 3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is CN1CCCN(C(=O)NCC(C)(O)CC(=O)O)CC1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is UFWMIZMQJCIPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-12(19,8-10(16)17)9-13-11(18)15-5-3-4-14(2)6-7-15/h19H,3-9H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 66001998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).