6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid

C30H36N2O6 — CID 170334370

IUPAC6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)(C)OC(=O)N(CCCCC(NC(=O)OCc1ccccc1)C(=O)O)Cc1ccc2ccccc2c1
InChIInChI=1S/C30H36N2O6/c1-30(2,3)38-29(36)32(20-23-16-17-24-13-7-8-14-25(24)19-23)18-10-9-15-26(27(33)34)31-28(35)37-21-22-11-5-4-6-12-22/h4-8,11-14,16-17,19,26H,9-10,15,18,20-21H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyXLXXLJGPKZBSJI-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.13
Rot. Bonds11

About 6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid

6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 170334370) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID170334370
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)(C)OC(=O)N(CCCCC(NC(=O)OCc1ccccc1)C(=O)O)Cc1ccc2ccccc2c1
InChIInChI=1S/C30H36N2O6/c1-30(2,3)38-29(36)32(20-23-16-17-24-13-7-8-14-25(24)19-23)18-10-9-15-26(27(33)34)31-28(35)37-21-22-11-5-4-6-12-22/h4-8,11-14,16-17,19,26H,9-10,15,18,20-21H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyXLXXLJGPKZBSJI-UHFFFAOYSA-N
XLogP6.13
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
CID 14840639
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 68716364
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
(2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588312
(2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 130235454
tert-butyl N-[6-(2-aminoanilino)-6-oxohexyl]-N-(naphthalen-2-ylmethyl)carbamate
CID 58982171
(2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58901318
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 170334370) is 6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)(C)OC(=O)N(CCCCC(NC(=O)OCc1ccccc1)C(=O)O)Cc1ccc2ccccc2c1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is XLXXLJGPKZBSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-30(2,3)38-29(36)32(20-23-16-17-24-13-7-8-14-25(24)19-23)18-10-9-15-26(27(33)34)31-28(35)37-21-22-11-5-4-6-12-22/h4-8,11-14,16-17,19,26H,9-10,15,18,20-21H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 520.63 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 170334370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).