(3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid

C14H26N2O4 — CID 103357069

IUPAC(3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)N1CCC(C)(O)C1)CC(=O)O
InChIInChI=1S/C14H26N2O4/c1-10(2)6-11(7-12(17)18)8-15-13(19)16-5-4-14(3,20)9-16/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t11-,14?/m0/s1
InChIKeyCSOXOSKZXHBVMO-ZSOXZCCMSA-N
MW286.37 g/mol
LogP1.29
Rot. Bonds6

About (3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 103357069) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid
PubChem CID103357069
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)N1CCC(C)(O)C1)CC(=O)O
InChIInChI=1S/C14H26N2O4/c1-10(2)6-11(7-12(17)18)8-15-13(19)16-5-4-14(3,20)9-16/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t11-,14?/m0/s1
InChIKeyCSOXOSKZXHBVMO-ZSOXZCCMSA-N
XLogP1.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 104874826
5-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 103357258
3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid
CID 114411666
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]pentanoic acid
CID 81069891
3-[[(4,4-diethylpiperidine-1-carbonyl)amino]methyl]pentanoic acid
CID 81068168
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 103357102
(2S)-2-hydroxy-3-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 107840590
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
3,3-difluoro-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 164555892
3-[[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]methyl]pentanoic acid
CID 102744912
1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710168

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid (CID 103357069) is (3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)N1CCC(C)(O)C1)CC(=O)O.
What is the InChIKey of (3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is CSOXOSKZXHBVMO-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-10(2)6-11(7-12(17)18)8-15-13(19)16-5-4-14(3,20)9-16/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t11-,14?/m0/s1.
What are the key properties of (3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 103357069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).