(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid

C25H27NO5 — CID 168782962

IUPAC(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid
SMILESCC#CC[C@@](C)(COC)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H27NO5/c1-4-5-14-25(2,16-30-3)22(23(27)28)26-24(29)31-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,28)/t22-,25+/m1/s1
InChIKeyRSDNVAXWCYOSGB-RDGATRHJSA-N
MW421.49 g/mol
LogP4.04
Rot. Bonds8

About (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid

(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid (PubChem CID 168782962) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid
PubChem CID168782962
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid
SMILESCC#CC[C@@](C)(COC)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H27NO5/c1-4-5-14-25(2,16-30-3)22(23(27)28)26-24(29)31-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,28)/t22-,25+/m1/s1
InChIKeyRSDNVAXWCYOSGB-RDGATRHJSA-N
XLogP4.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid
CID 168783007
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-4-ynoic acid
CID 168782983
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
CID 168783064
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium
CID 168782997
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-enoic acid
CID 168783081
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium
CID 168783112
2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
CID 104807966
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid
CID 45139867
[(2R)-2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylpent-4-enyl]-trimethylazanium
CID 168783080
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid
CID 15045087

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid?
The IUPAC name of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid (CID 168782962) is (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid.
What is the SMILES notation for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid?
The canonical SMILES for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid is CC#CC[C@@](C)(COC)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid?
The InChIKey is RSDNVAXWCYOSGB-RDGATRHJSA-N. The full InChI is InChI=1S/C25H27NO5/c1-4-5-14-25(2,16-30-3)22(23(27)28)26-24(29)31-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,28)/t22-,25+/m1/s1.
What are the key properties of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid?
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid has a molecular weight of 421.49 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid is sourced from PubChem (CID 168782962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).