(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C26H32AsNO6 — CID 87700468

IUPAC(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOC(=O)[As](C1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H32AsNO6/c1-26(2,3)34-25(32)28-16-10-9-15-21(23(29)30)27(24(31)33-4)22-19-13-7-5-11-17(19)18-12-6-8-14-20(18)22/h5-8,11-14,21-22H,9-10,15-16H2,1-4H3,(H,28,32)(H,29,30)/t21-,27?/m0/s1
InChIKeyJEKKKNKUWSGYNB-LWAJAQLZSA-N
MW529.47 g/mol
LogP5.33
Rot. Bonds9

About (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 87700468) has the molecular formula C26H32AsNO6 and a molecular weight of 529.47 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID87700468
Molecular FormulaC26H32AsNO6
Molecular Weight529.47 g/mol
Exact Mass529.14
IUPAC Name(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOC(=O)[As](C1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H32AsNO6/c1-26(2,3)34-25(32)28-16-10-9-15-21(23(29)30)27(24(31)33-4)22-19-13-7-5-11-17(19)18-12-6-8-14-20(18)22/h5-8,11-14,21-22H,9-10,15-16H2,1-4H3,(H,28,32)(H,29,30)/t21-,27?/m0/s1
InChIKeyJEKKKNKUWSGYNB-LWAJAQLZSA-N
XLogP5.33
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 138113808
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 102531343
(2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 167167125
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 87700468) is (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is COC(=O)[As](C1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is JEKKKNKUWSGYNB-LWAJAQLZSA-N. The full InChI is InChI=1S/C26H32AsNO6/c1-26(2,3)34-25(32)28-16-10-9-15-21(23(29)30)27(24(31)33-4)22-19-13-7-5-11-17(19)18-12-6-8-14-20(18)22/h5-8,11-14,21-22H,9-10,15-16H2,1-4H3,(H,28,32)(H,29,30)/t21-,27?/m0/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 529.47 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)arsanyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 87700468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).