(2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H27NO5 — CID 175695189

IUPAC(2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCC1(O)C=CC(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)=CC1
InChIInChI=1S/C26H27NO5/c1-2-26(31)13-11-17(12-14-26)15-23(24(28)29)27-25(30)32-16-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-13,22-23,31H,2,14-16H2,1H3,(H,27,30)(H,28,29)/t23-,26?/m1/s1
InChIKeyFXDWQCNXEVFEPB-GEPVFLLWSA-N
MW433.50 g/mol
LogP4.40
Rot. Bonds7

About (2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 175695189) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is (2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID175695189
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name(2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCC1(O)C=CC(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)=CC1
InChIInChI=1S/C26H27NO5/c1-2-26(31)13-11-17(12-14-26)15-23(24(28)29)27-25(30)32-16-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-13,22-23,31H,2,14-16H2,1H3,(H,27,30)(H,28,29)/t23-,26?/m1/s1
InChIKeyFXDWQCNXEVFEPB-GEPVFLLWSA-N
XLogP4.40
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
3-(1-ethylimidazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103668024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 175695189) is (2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCC1(O)C=CC(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)=CC1.
What is the InChIKey of (2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is FXDWQCNXEVFEPB-GEPVFLLWSA-N. The full InChI is InChI=1S/C26H27NO5/c1-2-26(31)13-11-17(12-14-26)15-23(24(28)29)27-25(30)32-16-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-13,22-23,31H,2,14-16H2,1H3,(H,27,30)(H,28,29)/t23-,26?/m1/s1.
What are the key properties of (2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 433.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 175695189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).