5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid

C15H29N2O12P — CID 162266196

IUPAC5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid
SMILESCC(=O)CC(NC(=O)OC(C)(C)C)C(=O)O.NCC(=O)CCC(=O)O.O=P(O)(O)O
InChIInChI=1S/C10H17NO5.C5H9NO3.H3O4P/c1-6(12)5-7(8(13)14)11-9(15)16-10(2,3)4;6-3-4(7)1-2-5(8)9;1-5(2,3)4/h7H,5H2,1-4H3,(H,11,15)(H,13,14);1-3,6H2,(H,8,9);(H3,1,2,3,4)
InChIKeyWPLLSHGQLOVBCX-UHFFFAOYSA-N
MW460.37 g/mol
LogP-0.61
Rot. Bonds8

About 5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid

5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid (PubChem CID 162266196) has the molecular formula C15H29N2O12P and a molecular weight of 460.37 g/mol. Its IUPAC name is 5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid.

Molecular Properties

Compound Name5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid
PubChem CID162266196
Molecular FormulaC15H29N2O12P
Molecular Weight460.37 g/mol
Exact Mass460.15
IUPAC Name5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid
SMILESCC(=O)CC(NC(=O)OC(C)(C)C)C(=O)O.NCC(=O)CCC(=O)O.O=P(O)(O)O
InChIInChI=1S/C10H17NO5.C5H9NO3.H3O4P/c1-6(12)5-7(8(13)14)11-9(15)16-10(2,3)4;6-3-4(7)1-2-5(8)9;1-5(2,3)4/h7H,5H2,1-4H3,(H,11,15)(H,13,14);1-3,6H2,(H,8,9);(H3,1,2,3,4)
InChIKeyWPLLSHGQLOVBCX-UHFFFAOYSA-N
XLogP-0.61
TPSA250.85 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S)-4-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 130706545
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
CID 107507015
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid?
The IUPAC name of 5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid (CID 162266196) is 5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid.
What is the SMILES notation for 5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid?
The canonical SMILES for 5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid is CC(=O)CC(NC(=O)OC(C)(C)C)C(=O)O.NCC(=O)CCC(=O)O.O=P(O)(O)O.
What is the InChIKey of 5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid?
The InChIKey is WPLLSHGQLOVBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5.C5H9NO3.H3O4P/c1-6(12)5-7(8(13)14)11-9(15)16-10(2,3)4;6-3-4(7)1-2-5(8)9;1-5(2,3)4/h7H,5H2,1-4H3,(H,11,15)(H,13,14);1-3,6H2,(H,8,9);(H3,1,2,3,4).
What are the key properties of 5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid?
5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid has a molecular weight of 460.37 g/mol, XLogP of -0.61, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid is sourced from PubChem (CID 162266196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).