3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid

C18H28N2O4 — CID 57137772

IUPAC3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid
SMILESCc1c(C)c(NC(=O)OC(C)(C)C)c(C)c(C)c1NCCC(=O)O
InChIInChI=1S/C18H28N2O4/c1-10-12(3)16(20-17(23)24-18(5,6)7)13(4)11(2)15(10)19-9-8-14(21)22/h19H,8-9H2,1-7H3,(H,20,23)(H,21,22)
InChIKeyRXFVVEHTPDKBCE-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.15
Rot. Bonds5

About 3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid

3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid (PubChem CID 57137772) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid
PubChem CID57137772
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid
SMILESCc1c(C)c(NC(=O)OC(C)(C)C)c(C)c(C)c1NCCC(=O)O
InChIInChI=1S/C18H28N2O4/c1-10-12(3)16(20-17(23)24-18(5,6)7)13(4)11(2)15(10)19-9-8-14(21)22/h19H,8-9H2,1-7H3,(H,20,23)(H,21,22)
InChIKeyRXFVVEHTPDKBCE-UHFFFAOYSA-N
XLogP4.15
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
CID 10729437
tert-butyl N-(3-amino-2,6-dimethylphenyl)carbamate
CID 24700779
3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid
CID 57256242
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 51341057
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 75534948
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
CID 147264482
4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117108437
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
tert-butyl N-(3-formyl-2,4,6-trimethylphenyl)carbamate
CID 84807209
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
tert-butyl N-(2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamate
CID 91190986

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid?
The IUPAC name of 3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid (CID 57137772) is 3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid.
What is the SMILES notation for 3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid?
The canonical SMILES for 3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid is Cc1c(C)c(NC(=O)OC(C)(C)C)c(C)c(C)c1NCCC(=O)O.
What is the InChIKey of 3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid?
The InChIKey is RXFVVEHTPDKBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-10-12(3)16(20-17(23)24-18(5,6)7)13(4)11(2)15(10)19-9-8-14(21)22/h19H,8-9H2,1-7H3,(H,20,23)(H,21,22).
What are the key properties of 3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid?
3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid has a molecular weight of 336.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoic acid is sourced from PubChem (CID 57137772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).