tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride

C38H67ClN6O13 — CID 167640324

IUPACtert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride
SMILESC[C@@H](N)C(=O)OC(C)(C)C.C[C@@H](NC(=O)CN1CCCCC1=O)C(=O)O.C[C@@H](NC(=O)CN1CCCCC1=O)C(=O)OC(C)(C)C.Cl.O=C(O)CN1CCCCC1=O
InChIInChI=1S/C14H24N2O4.C10H16N2O4.C7H11NO3.C7H15NO2.ClH/c1-10(13(19)20-14(2,3)4)15-11(17)9-16-8-6-5-7-12(16)18;1-7(10(15)16)11-8(13)6-12-5-3-2-4-9(12)14;9-6-3-1-2-4-8(6)5-7(10)11;1-5(8)6(9)10-7(2,3)4;/h10H,5-9H2,1-4H3,(H,15,17);7H,2-6H2,1H3,(H,11,13)(H,15,16);1-5H2,(H,10,11);5H,8H2,1-4H3;1H/t10-;7-;;5-;/m11.1./s1
InChIKeyMYOJHNJZVNCNSM-QBJOQMAMSA-N
MW851.44 g/mol
LogP1.61
Rot. Bonds11

About tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride

tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride (PubChem CID 167640324) has the molecular formula C38H67ClN6O13 and a molecular weight of 851.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride
PubChem CID167640324
Molecular FormulaC38H67ClN6O13
Molecular Weight851.44 g/mol
Exact Mass850.45
IUPAC Nametert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride
SMILESC[C@@H](N)C(=O)OC(C)(C)C.C[C@@H](NC(=O)CN1CCCCC1=O)C(=O)O.C[C@@H](NC(=O)CN1CCCCC1=O)C(=O)OC(C)(C)C.Cl.O=C(O)CN1CCCCC1=O
InChIInChI=1S/C14H24N2O4.C10H16N2O4.C7H11NO3.C7H15NO2.ClH/c1-10(13(19)20-14(2,3)4)15-11(17)9-16-8-6-5-7-12(16)18;1-7(10(15)16)11-8(13)6-12-5-3-2-4-9(12)14;9-6-3-1-2-4-8(6)5-7(10)11;1-5(8)6(9)10-7(2,3)4;/h10H,5-9H2,1-4H3,(H,15,17);7H,2-6H2,1H3,(H,11,13)(H,15,16);1-5H2,(H,10,11);5H,8H2,1-4H3;1H/t10-;7-;;5-;/m11.1./s1
InChIKeyMYOJHNJZVNCNSM-QBJOQMAMSA-N
XLogP1.61
TPSA272.35 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.44
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride?
The IUPAC name of tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride (CID 167640324) is tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride is C[C@@H](N)C(=O)OC(C)(C)C.C[C@@H](NC(=O)CN1CCCCC1=O)C(=O)O.C[C@@H](NC(=O)CN1CCCCC1=O)C(=O)OC(C)(C)C.Cl.O=C(O)CN1CCCCC1=O.
What is the InChIKey of tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride?
The InChIKey is MYOJHNJZVNCNSM-QBJOQMAMSA-N. The full InChI is InChI=1S/C14H24N2O4.C10H16N2O4.C7H11NO3.C7H15NO2.ClH/c1-10(13(19)20-14(2,3)4)15-11(17)9-16-8-6-5-7-12(16)18;1-7(10(15)16)11-8(13)6-12-5-3-2-4-9(12)14;9-6-3-1-2-4-8(6)5-7(10)11;1-5(8)6(9)10-7(2,3)4;/h10H,5-9H2,1-4H3,(H,15,17);7H,2-6H2,1H3,(H,11,13)(H,15,16);1-5H2,(H,10,11);5H,8H2,1-4H3;1H/t10-;7-;;5-;/m11.1./s1.
What are the key properties of tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride?
tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride has a molecular weight of 851.44 g/mol, XLogP of 1.61, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-aminopropanoate;tert-butyl (2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoate;2-(2-oxopiperidin-1-yl)acetic acid;(2R)-2-[[2-(2-oxopiperidin-1-yl)acetyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 167640324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).