6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid

C27H34N2O6 — CID 138113808

IUPAC6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H34N2O6/c1-27(2,3)35-26(33)29(4)23(24(30)31)15-9-10-16-28-25(32)34-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22-23H,9-10,15-17H2,1-4H3,(H,28,32)(H,30,31)
InChIKeyVUOMFAAVZXVZSB-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.02
Rot. Bonds9

About 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid

6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid (PubChem CID 138113808) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
PubChem CID138113808
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H34N2O6/c1-27(2,3)35-26(33)29(4)23(24(30)31)15-9-10-16-28-25(32)34-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22-23H,9-10,15-17H2,1-4H3,(H,28,32)(H,30,31)
InChIKeyVUOMFAAVZXVZSB-UHFFFAOYSA-N
XLogP5.02
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate
CID 10963587
6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 138114651
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013749
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetic acid
CID 11060939
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939

Frequently Asked Questions

What is the IUPAC name of 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The IUPAC name of 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid (CID 138113808) is 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The canonical SMILES for 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid is CN(C(=O)OC(C)(C)C)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The InChIKey is VUOMFAAVZXVZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-27(2,3)35-26(33)29(4)23(24(30)31)15-9-10-16-28-25(32)34-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22-23H,9-10,15-17H2,1-4H3,(H,28,32)(H,30,31).
What are the key properties of 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid has a molecular weight of 482.58 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 138113808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).