4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid

C12H22N2O6 — CID 88742479

IUPAC4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)N(N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O6/c1-5-19-10(17)8(6-7-9(15)16)14(13)11(18)20-12(2,3)4/h8H,5-7,13H2,1-4H3,(H,15,16)
InChIKeyGOLWIISTHPXHKQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.89
Rot. Bonds6

About 4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid

4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 88742479) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid
PubChem CID88742479
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)N(N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O6/c1-5-19-10(17)8(6-7-9(15)16)14(13)11(18)20-12(2,3)4/h8H,5-7,13H2,1-4H3,(H,15,16)
InChIKeyGOLWIISTHPXHKQ-UHFFFAOYSA-N
XLogP0.89
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175466863
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
tert-butyl N-amino-N-nonan-3-ylcarbamate
CID 175727450
4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 58703850
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
CID 175964949
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
CID 135149085
ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate
CID 59883060

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of 4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid (CID 88742479) is 4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for 4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for 4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)C(CCC(=O)O)N(N)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is GOLWIISTHPXHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-5-19-10(17)8(6-7-9(15)16)14(13)11(18)20-12(2,3)4/h8H,5-7,13H2,1-4H3,(H,15,16).
What are the key properties of 4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid?
4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 290.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 88742479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).