(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid

C26H30N2O6 — CID 172529148

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid
SMILESC=CCOC(=O)N(C)CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H30N2O6/c1-3-16-33-26(32)28(2)15-9-8-14-23(24(29)30)27-25(31)34-17-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-7,10-13,22-23H,1,8-9,14-17H2,2H3,(H,27,31)(H,29,30)/t23-/m1/s1
InChIKeyNHRXNNDVJPJOIY-HSZRJFAPSA-N
MW466.53 g/mol
LogP4.40
Rot. Bonds11

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid (PubChem CID 172529148) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid
PubChem CID172529148
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid
SMILESC=CCOC(=O)N(C)CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H30N2O6/c1-3-16-33-26(32)28(2)15-9-8-14-23(24(29)30)27-25(31)34-17-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-7,10-13,22-23H,1,8-9,14-17H2,2H3,(H,27,31)(H,29,30)/t23-/m1/s1
InChIKeyNHRXNNDVJPJOIY-HSZRJFAPSA-N
XLogP4.40
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 156621225
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;prop-2-enyl carbamate
CID 131676597
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 118936086
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-dimethylhex-5-enoic acid
CID 138987577
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methylnon-7-enoic acid
CID 171060637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid (CID 172529148) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid is C=CCOC(=O)N(C)CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid?
The InChIKey is NHRXNNDVJPJOIY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-3-16-33-26(32)28(2)15-9-8-14-23(24(29)30)27-25(31)34-17-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-7,10-13,22-23H,1,8-9,14-17H2,2H3,(H,27,31)(H,29,30)/t23-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid has a molecular weight of 466.53 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid is sourced from PubChem (CID 172529148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).