(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid

C19H31N3O6 — CID 6351223

IUPAC(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C19H31N3O6/c1-12(17(25)26)20-15(23)13-7-10-21(11-8-13)16(24)14-6-5-9-22(14)18(27)28-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,20,23)(H,25,26)/t12-,14-/m0/s1
InChIKeyXESSLFDXSHTCEV-JSGCOSHPSA-N
MW397.47 g/mol
LogP1.21
Rot. Bonds4

About (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid

(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 6351223) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID6351223
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C19H31N3O6/c1-12(17(25)26)20-15(23)13-7-10-21(11-8-13)16(24)14-6-5-9-22(14)18(27)28-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,20,23)(H,25,26)/t12-,14-/m0/s1
InChIKeyXESSLFDXSHTCEV-JSGCOSHPSA-N
XLogP1.21
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971296
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 143899487
(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
tert-butyl 2-(3-methylbutan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 73237927
tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 124554785
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 124556313
2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]propanoic acid
CID 107256740
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid (CID 6351223) is (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid is C[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is XESSLFDXSHTCEV-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H31N3O6/c1-12(17(25)26)20-15(23)13-7-10-21(11-8-13)16(24)14-6-5-9-22(14)18(27)28-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,20,23)(H,25,26)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid?
(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 397.47 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 6351223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).