(3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C19H34N2O5 — CID 66969956

IUPAC(3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESC[C@H]1CCC(=O)N(C([C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C19H34N2O5/c1-12-8-9-14(22)21(11-12)16(18(2,3)4)13(10-15(23)24)20-17(25)26-19(5,6)7/h12-13,16H,8-11H2,1-7H3,(H,20,25)(H,23,24)/t12-,13-,16?/m0/s1
InChIKeyZMJGVTPYUGTJPZ-VORVDWIASA-N
MW370.49 g/mol
LogP3.03
Rot. Bonds5

About (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 66969956) has the molecular formula C19H34N2O5 and a molecular weight of 370.49 g/mol. Its IUPAC name is (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID66969956
Molecular FormulaC19H34N2O5
Molecular Weight370.49 g/mol
Exact Mass370.25
IUPAC Name(3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESC[C@H]1CCC(=O)N(C([C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C19H34N2O5/c1-12-8-9-14(22)21(11-12)16(18(2,3)4)13(10-15(23)24)20-17(25)26-19(5,6)7/h12-13,16H,8-11H2,1-7H3,(H,20,25)(H,23,24)/t12-,13-,16?/m0/s1
InChIKeyZMJGVTPYUGTJPZ-VORVDWIASA-N
XLogP3.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-{[1-((R)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 9980010
3-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 11743323
3-{[(R)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287569
3-{[(S)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287570
4-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-butyric acid
CID 10456038
4-{[1-((R)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-butyric acid
CID 9980810
3-{[1-((R)-2-tert-Butoxycarbonylamino-6-isopropylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287634
4-[[1-[6-Amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid
CID 49824202
(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 66969851
2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 66969854
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid
CID 66969868
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid
CID 66969869

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 66969956) is (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is C[C@H]1CCC(=O)N(C([C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C1.
What is the InChIKey of (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is ZMJGVTPYUGTJPZ-VORVDWIASA-N. The full InChI is InChI=1S/C19H34N2O5/c1-12-8-9-14(22)21(11-12)16(18(2,3)4)13(10-15(23)24)20-17(25)26-19(5,6)7/h12-13,16H,8-11H2,1-7H3,(H,20,25)(H,23,24)/t12-,13-,16?/m0/s1.
What are the key properties of (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 370.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-dimethyl-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 66969956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).