2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid

C15H17NO6 — CID 68666360

IUPAC2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
SMILESCC(C)(C=C(C(=O)O)C(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO6/c1-15(2,8-11(12(17)18)13(19)20)16-14(21)22-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyATKQWJHDCAUVAE-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.79
Rot. Bonds6

About 2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid

2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid (PubChem CID 68666360) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid.

Molecular Properties

Compound Name2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
PubChem CID68666360
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
SMILESCC(C)(C=C(C(=O)O)C(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO6/c1-15(2,8-11(12(17)18)13(19)20)16-14(21)22-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyATKQWJHDCAUVAE-UHFFFAOYSA-N
XLogP1.79
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid?
The IUPAC name of 2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid (CID 68666360) is 2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid.
What is the SMILES notation for 2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid?
The canonical SMILES for 2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid is CC(C)(C=C(C(=O)O)C(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid?
The InChIKey is ATKQWJHDCAUVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-15(2,8-11(12(17)18)13(19)20)16-14(21)22-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid?
2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid has a molecular weight of 307.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid is sourced from PubChem (CID 68666360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).