tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride

C24H43ClN4O9 — CID 167539510

IUPACtert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride
SMILESCC(C)(C)OC(=O)CN.Cl.O=C(O)CCN1CCCCC1=O.O=C(O)CNC(=O)CCN1CCCCC1=O
InChIInChI=1S/C10H16N2O4.C8H13NO3.C6H13NO2.ClH/c13-8(11-7-10(15)16)4-6-12-5-2-1-3-9(12)14;10-7-3-1-2-5-9(7)6-4-8(11)12;1-6(2,3)9-5(8)4-7;/h1-7H2,(H,11,13)(H,15,16);1-6H2,(H,11,12);4,7H2,1-3H3;1H
InChIKeyDFMLZILJYCPIGP-UHFFFAOYSA-N
MW567.08 g/mol
LogP0.77
Rot. Bonds9

About tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride

tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride (PubChem CID 167539510) has the molecular formula C24H43ClN4O9 and a molecular weight of 567.08 g/mol. Its IUPAC name is tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride
PubChem CID167539510
Molecular FormulaC24H43ClN4O9
Molecular Weight567.08 g/mol
Exact Mass566.27
IUPAC Nametert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride
SMILESCC(C)(C)OC(=O)CN.Cl.O=C(O)CCN1CCCCC1=O.O=C(O)CNC(=O)CCN1CCCCC1=O
InChIInChI=1S/C10H16N2O4.C8H13NO3.C6H13NO2.ClH/c13-8(11-7-10(15)16)4-6-12-5-2-1-3-9(12)14;10-7-3-1-2-5-9(7)6-4-8(11)12;1-6(2,3)9-5(8)4-7;/h1-7H2,(H,11,13)(H,15,16);1-6H2,(H,11,12);4,7H2,1-3H3;1H
InChIKeyDFMLZILJYCPIGP-UHFFFAOYSA-N
XLogP0.77
TPSA196.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.08
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride?
The IUPAC name of tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride (CID 167539510) is tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride.
What is the SMILES notation for tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride?
The canonical SMILES for tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride is CC(C)(C)OC(=O)CN.Cl.O=C(O)CCN1CCCCC1=O.O=C(O)CNC(=O)CCN1CCCCC1=O.
What is the InChIKey of tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride?
The InChIKey is DFMLZILJYCPIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4.C8H13NO3.C6H13NO2.ClH/c13-8(11-7-10(15)16)4-6-12-5-2-1-3-9(12)14;10-7-3-1-2-5-9(7)6-4-8(11)12;1-6(2,3)9-5(8)4-7;/h1-7H2,(H,11,13)(H,15,16);1-6H2,(H,11,12);4,7H2,1-3H3;1H.
What are the key properties of tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride?
tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride has a molecular weight of 567.08 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-aminoacetate;3-(2-oxopiperidin-1-yl)propanoic acid;2-[3-(2-oxopiperidin-1-yl)propanoylamino]acetic acid;hydrochloride is sourced from PubChem (CID 167539510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).