3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid

C12H22N2O5 — CID 66001043

IUPAC3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid
SMILESCC1CN(C(=O)NCC(C)(O)CC(=O)O)CCCO1
InChIInChI=1S/C12H22N2O5/c1-9-7-14(4-3-5-19-9)11(17)13-8-12(2,18)6-10(15)16/h9,18H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyJCGGJIDMCBYAHE-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.03
Rot. Bonds4

About 3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid

3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid (PubChem CID 66001043) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid
PubChem CID66001043
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid
SMILESCC1CN(C(=O)NCC(C)(O)CC(=O)O)CCCO1
InChIInChI=1S/C12H22N2O5/c1-9-7-14(4-3-5-19-9)11(17)13-8-12(2,18)6-10(15)16/h9,18H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyJCGGJIDMCBYAHE-UHFFFAOYSA-N
XLogP0.03
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 106670779
3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 115535255
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66002052
4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 62967281
3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 66001998
3-[[(2-methyl-1,4-oxazepane-4-carbonyl)amino]methyl]pentanoic acid
CID 81070041
4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001243
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526
2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 55139798
4-(8-azaspiro[4.5]decane-8-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001048
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002624
3-hydroxy-4-[(3-methoxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 107393998

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid (CID 66001043) is 3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid is CC1CN(C(=O)NCC(C)(O)CC(=O)O)CCCO1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid?
The InChIKey is JCGGJIDMCBYAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-9-7-14(4-3-5-19-9)11(17)13-8-12(2,18)6-10(15)16/h9,18H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid?
3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.03, 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-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 66001043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).