(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid

C23H23NO5 — CID 168783064

IUPAC(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
SMILESC#C[C@@](C)(COC)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H23NO5/c1-4-23(2,14-28-3)20(21(25)26)24-22(27)29-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h1,5-12,19-20H,13-14H2,2-3H3,(H,24,27)(H,25,26)/t20-,23+/m1/s1
InChIKeyDJPPZQCYHMWROT-OFNKIYASSA-N
MW393.44 g/mol
LogP3.26
Rot. Bonds7

About (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid

(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid (PubChem CID 168783064) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
PubChem CID168783064
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
SMILESC#C[C@@](C)(COC)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H23NO5/c1-4-23(2,14-28-3)20(21(25)26)24-22(27)29-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h1,5-12,19-20H,13-14H2,2-3H3,(H,24,27)(H,25,26)/t20-,23+/m1/s1
InChIKeyDJPPZQCYHMWROT-OFNKIYASSA-N
XLogP3.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.26
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-4-ynoic acid
CID 168782983
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid
CID 168783007
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-enoic acid
CID 168783081
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid
CID 168782962
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid
CID 45139867
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
2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 102466983
[2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
CID 168783016
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium
CID 168782997
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]pent-3-ynyl]-trimethylazanium
CID 168783112

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid?
The IUPAC name of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid (CID 168783064) is (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid.
What is the SMILES notation for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid?
The canonical SMILES for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid is C#C[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-methylpent-4-ynoic acid?
The InChIKey is DJPPZQCYHMWROT-OFNKIYASSA-N. The full InChI is InChI=1S/C23H23NO5/c1-4-23(2,14-28-3)20(21(25)26)24-22(27)29-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h1,5-12,19-20H,13-14H2,2-3H3,(H,24,27)(H,25,26)/t20-,23+/m1/s1.
What are the key properties of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid?
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid has a molecular weight of 393.44 g/mol, XLogP of 3.26, 7 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-methylpent-4-ynoic acid is sourced from PubChem (CID 168783064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).