[8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid

C24H30N2O6 — CID 68894907

IUPAC[8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)O)C(=O)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H30N2O6/c1-24(2,3)32-23(31)25-13-7-6-10-19(26-22(29)30)21(28)15-20(27)18-12-11-16-8-4-5-9-17(16)14-18/h4-5,8-9,11-12,14,19,26H,6-7,10,13,15H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyPDUDWZNWEPGFDK-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.31
Rot. Bonds10

About [8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid

[8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid (PubChem CID 68894907) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is [8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid.

Molecular Properties

Compound Name[8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid
PubChem CID68894907
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name[8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)O)C(=O)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H30N2O6/c1-24(2,3)32-23(31)25-13-7-6-10-19(26-22(29)30)21(28)15-20(27)18-12-11-16-8-4-5-9-17(16)14-18/h4-5,8-9,11-12,14,19,26H,6-7,10,13,15H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyPDUDWZNWEPGFDK-UHFFFAOYSA-N
XLogP4.31
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate
CID 101256982
1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate
CID 170414673
(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 54771145
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid
CID 90182349
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097

Frequently Asked Questions

What is the IUPAC name of [8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid?
The IUPAC name of [8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid (CID 68894907) is [8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid.
What is the SMILES notation for [8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid?
The canonical SMILES for [8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid is CC(C)(C)OC(=O)NCCCCC(NC(=O)O)C(=O)CC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid?
The InChIKey is PDUDWZNWEPGFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-24(2,3)32-23(31)25-13-7-6-10-19(26-22(29)30)21(28)15-20(27)18-12-11-16-8-4-5-9-17(16)14-18/h4-5,8-9,11-12,14,19,26H,6-7,10,13,15H2,1-3H3,(H,25,31)(H,29,30).
What are the key properties of [8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid?
[8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid has a molecular weight of 442.51 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid is sourced from PubChem (CID 68894907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).