tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron

C21H42N4O9+2 — CID 160855365

IUPACtert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron
SMILESCC(C)(C)OC(=O)CCN.[2H]C#C.[2H]C([NH3+])C(=O)NCCC(=O)O.[2H][C@@H](NC(=O)OC(C)(C)C)C(=O)O.[H+]
InChIInChI=1S/C7H13NO4.C7H15NO2.C5H10N2O3.C2H2/c1-7(2,3)12-6(11)8-4-5(9)10;1-7(2,3)10-6(9)4-5-8;6-3-4(8)7-2-1-5(9)10;1-2/h4H2,1-3H3,(H,8,11)(H,9,10);4-5,8H2,1-3H3;1-3,6H2,(H,7,8)(H,9,10);1-2H/p+2/i4D;;3D;1D/t4-;;;/m1.../s1
InChIKeySJUDGAYYWZHOBE-RFTMEKCOSA-P
MW497.60 g/mol
LogP-0.55
Rot. Bonds8

About tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron

tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron (PubChem CID 160855365) has the molecular formula C21H42N4O9+2 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron.

Molecular Properties

Compound Nametert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron
PubChem CID160855365
Molecular FormulaC21H42N4O9+2
Molecular Weight497.60 g/mol
Exact Mass497.31
IUPAC Nametert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron
SMILESCC(C)(C)OC(=O)CCN.[2H]C#C.[2H]C([NH3+])C(=O)NCCC(=O)O.[2H][C@@H](NC(=O)OC(C)(C)C)C(=O)O.[H+]
InChIInChI=1S/C7H13NO4.C7H15NO2.C5H10N2O3.C2H2/c1-7(2,3)12-6(11)8-4-5(9)10;1-7(2,3)10-6(9)4-5-8;6-3-4(8)7-2-1-5(9)10;1-2/h4H2,1-3H3,(H,8,11)(H,9,10);4-5,8H2,1-3H3;1-3,6H2,(H,7,8)(H,9,10);1-2H/p+2/i4D;;3D;1D/t4-;;;/m1.../s1
InChIKeySJUDGAYYWZHOBE-RFTMEKCOSA-P
XLogP-0.55
TPSA221.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron?
The IUPAC name of tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron (CID 160855365) is tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron.
What is the SMILES notation for tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron?
The canonical SMILES for tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron is CC(C)(C)OC(=O)CCN.[2H]C#C.[2H]C([NH3+])C(=O)NCCC(=O)O.[2H][C@@H](NC(=O)OC(C)(C)C)C(=O)O.[H+].
What is the InChIKey of tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron?
The InChIKey is SJUDGAYYWZHOBE-RFTMEKCOSA-P. The full InChI is InChI=1S/C7H13NO4.C7H15NO2.C5H10N2O3.C2H2/c1-7(2,3)12-6(11)8-4-5(9)10;1-7(2,3)10-6(9)4-5-8;6-3-4(8)7-2-1-5(9)10;1-2/h4H2,1-3H3,(H,8,11)(H,9,10);4-5,8H2,1-3H3;1-3,6H2,(H,7,8)(H,9,10);1-2H/p+2/i4D;;3D;1D/t4-;;;/m1.../s1.
What are the key properties of tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron?
tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron has a molecular weight of 497.60 g/mol, XLogP of -0.55, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron is sourced from PubChem (CID 160855365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).