(2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid

C22H33N3O6 — CID 18738172

IUPAC(2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
SMILESC#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CN(C(=O)OC(C)(C)C)C2)C1)C(=O)O
InChIInChI=1S/C22H33N3O6/c1-5-16(20(28)29)11-23-19(27)17-7-6-10-24(14-17)18(26)9-8-15-12-25(13-15)21(30)31-22(2,3)4/h1,15-17H,6-14H2,2-4H3,(H,23,27)(H,28,29)/t16-,17+/m0/s1
InChIKeyKZYWKWCXAOHLJO-DLBZAZTESA-N
MW435.52 g/mol
LogP1.32
Rot. Bonds7

About (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid

(2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid (PubChem CID 18738172) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
PubChem CID18738172
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name(2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
SMILESC#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CN(C(=O)OC(C)(C)C)C2)C1)C(=O)O
InChIInChI=1S/C22H33N3O6/c1-5-16(20(28)29)11-23-19(27)17-7-6-10-24(14-17)18(26)9-8-15-12-25(13-15)21(30)31-22(2,3)4/h1,15-17H,6-14H2,2-4H3,(H,23,27)(H,28,29)/t16-,17+/m0/s1
InChIKeyKZYWKWCXAOHLJO-DLBZAZTESA-N
XLogP1.32
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid with MolForge

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Related Compounds

(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-(2-phenylethoxycarbonyl)but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 18738210
1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carboxylate
CID 22611912
(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110003
tert-butyl 4-[3-[(3R)-3-[[3-ethoxy-3-oxo-2-(phenylmethoxymethyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70094455
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 86758028
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112503
tert-butyl 4-[3-[(3R)-3-[[(2R)-2-methoxycarbonyl-4-[3-(trifluoromethyl)phenyl]butyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70111145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid?
The IUPAC name of (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid (CID 18738172) is (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid.
What is the SMILES notation for (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid?
The canonical SMILES for (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid is C#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CN(C(=O)OC(C)(C)C)C2)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid?
The InChIKey is KZYWKWCXAOHLJO-DLBZAZTESA-N. The full InChI is InChI=1S/C22H33N3O6/c1-5-16(20(28)29)11-23-19(27)17-7-6-10-24(14-17)18(26)9-8-15-12-25(13-15)21(30)31-22(2,3)4/h1,15-17H,6-14H2,2-4H3,(H,23,27)(H,28,29)/t16-,17+/m0/s1.
What are the key properties of (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid?
(2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid has a molecular weight of 435.52 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid is sourced from PubChem (CID 18738172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).