2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C11H19NO7 — CID 54157326

IUPAC2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOC(=O)C(O)(CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO7/c1-10(2,3)19-9(16)12-6-5-11(17,7(13)14)8(15)18-4/h17H,5-6H2,1-4H3,(H,12,16)(H,13,14)
InChIKeyOLZMMHICTWOFPD-UHFFFAOYSA-N
MW277.27 g/mol
LogP-0.11
Rot. Bonds5

About 2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 54157326) has the molecular formula C11H19NO7 and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID54157326
Molecular FormulaC11H19NO7
Molecular Weight277.27 g/mol
Exact Mass277.12
IUPAC Name2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOC(=O)C(O)(CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO7/c1-10(2,3)19-9(16)12-6-5-11(17,7(13)14)8(15)18-4/h17H,5-6H2,1-4H3,(H,12,16)(H,13,14)
InChIKeyOLZMMHICTWOFPD-UHFFFAOYSA-N
XLogP-0.11
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-trimethylsilylbutanoic acid
CID 169085960
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
CID 154080063
tert-butyl N-(5-hydroxy-3,3-dimethylpentyl)carbamate
CID 86028262
2,2-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxybutanoic acid
CID 123714443
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
(2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 138962729

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 54157326) is 2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is COC(=O)C(O)(CCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is OLZMMHICTWOFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO7/c1-10(2,3)19-9(16)12-6-5-11(17,7(13)14)8(15)18-4/h17H,5-6H2,1-4H3,(H,12,16)(H,13,14).
What are the key properties of 2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 277.27 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 54157326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).