3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid

C13H22N2O6 — CID 115535255

IUPAC3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCOC(=O)C1CCCN(C(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C13H22N2O6/c1-13(20,6-10(16)17)8-14-12(19)15-5-3-4-9(7-15)11(18)21-2/h9,20H,3-8H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyRHTHEUKMFVHNQS-UHFFFAOYSA-N
MW302.33 g/mol
LogP-0.19
Rot. Bonds5

About 3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid

3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 115535255) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID115535255
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCOC(=O)C1CCCN(C(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C13H22N2O6/c1-13(20,6-10(16)17)8-14-12(19)15-5-3-4-9(7-15)11(18)21-2/h9,20H,3-8H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyRHTHEUKMFVHNQS-UHFFFAOYSA-N
XLogP-0.19
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-hydroxy-3-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]propanoic acid
CID 107840674
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 106670779
3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid
CID 66001043
2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535241
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779
methyl 1-(2-hydroxy-2-methylpropanoyl)piperidine-3-carboxylate
CID 103430283
2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]oxyacetic acid
CID 113498394
4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001243
methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate
CID 124595443
3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 66001998
N-(2,3-dihydroxy-2-methylpropyl)-3-methylpiperidine-1-carboxamide
CID 79160357

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid (CID 115535255) is 3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid is COC(=O)C1CCCN(C(=O)NCC(C)(O)CC(=O)O)C1.
What is the InChIKey of 3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is RHTHEUKMFVHNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-13(20,6-10(16)17)8-14-12(19)15-5-3-4-9(7-15)11(18)21-2/h9,20H,3-8H2,1-2H3,(H,14,19)(H,16,17).
What are the key properties of 3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 302.33 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 115535255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).