diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C16H30N2O8 — CID 91573357

IUPACdiethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)O.CCOC(=O)CCC(N)C(=O)OCC
InChIInChI=1S/C9H17NO4.C7H13NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;1-7(2,3)12-6(11)8-4-5(9)10/h7H,3-6,10H2,1-2H3;4H2,1-3H3,(H,8,11)(H,9,10)
InChIKeyJIBITIAQKHLAQG-UHFFFAOYSA-N
MW378.42 g/mol
LogP0.82
Rot. Bonds8

About diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 91573357) has the molecular formula C16H30N2O8 and a molecular weight of 378.42 g/mol. Its IUPAC name is diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Namediethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID91573357
Molecular FormulaC16H30N2O8
Molecular Weight378.42 g/mol
Exact Mass378.20
IUPAC Namediethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)O.CCOC(=O)CCC(N)C(=O)OCC
InChIInChI=1S/C9H17NO4.C7H13NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;1-7(2,3)12-6(11)8-4-5(9)10/h7H,3-6,10H2,1-2H3;4H2,1-3H3,(H,8,11)(H,9,10)
InChIKeyJIBITIAQKHLAQG-UHFFFAOYSA-N
XLogP0.82
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 130277620
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 123550567
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
acetylene;diethyl 2-aminopentanedioate;methane
CID 174943147
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160654260
tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
CID 59784079
(2S)-2-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 154704411
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
methoxy(methyl)azanide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 131738289
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate
CID 87686493

Frequently Asked Questions

What is the IUPAC name of diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 91573357) is diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NCC(=O)O.CCOC(=O)CCC(N)C(=O)OCC.
What is the InChIKey of diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is JIBITIAQKHLAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4.C7H13NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;1-7(2,3)12-6(11)8-4-5(9)10/h7H,3-6,10H2,1-2H3;4H2,1-3H3,(H,8,11)(H,9,10).
What are the key properties of diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 378.42 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-aminopentanedioate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 91573357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).