8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid

C23H31NO4 — CID 90182349

IUPAC8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCC(C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C23H31NO4/c1-23(2,3)28-22(27)24-16-9-5-4-6-14-20(21(25)26)19-15-10-12-17-11-7-8-13-18(17)19/h7-8,10-13,15,20H,4-6,9,14,16H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyYNERCODOMUOPNM-UHFFFAOYSA-N
MW385.50 g/mol
LogP5.48
Rot. Bonds9

About 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid

8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid (PubChem CID 90182349) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid
PubChem CID90182349
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCC(C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C23H31NO4/c1-23(2,3)28-22(27)24-16-9-5-4-6-14-20(21(25)26)19-15-10-12-17-11-7-8-13-18(17)19/h7-8,10-13,15,20H,4-6,9,14,16H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyYNERCODOMUOPNM-UHFFFAOYSA-N
XLogP5.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
2-naphthalen-1-yldodecanoic acid
CID 23333439
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[6-[[2-hydroxy-2-(2-hydroxyphenyl)acetyl]amino]hexyl]carbamate
CID 118334826
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
N-(anthracen-9-ylmethyl)octan-1-amine;(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131744334
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(1R)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate
CID 131722096
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid (CID 90182349) is 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid is CC(C)(C)OC(=O)NCCCCCCC(C(=O)O)c1cccc2ccccc12.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid?
The InChIKey is YNERCODOMUOPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-23(2,3)28-22(27)24-16-9-5-4-6-14-20(21(25)26)19-15-10-12-17-11-7-8-13-18(17)19/h7-8,10-13,15,20H,4-6,9,14,16H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid?
8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid has a molecular weight of 385.50 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid is sourced from PubChem (CID 90182349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).