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

C24H25NO5 — CID 168783007

IUPAC(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid
SMILESC#CC[C@](C)(COC)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H25NO5/c1-4-13-24(2,15-29-3)21(22(26)27)25-23(28)30-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h1,5-12,20-21H,13-15H2,2-3H3,(H,25,28)(H,26,27)/t21-,24+/m0/s1
InChIKeyTVDBQXPBAZQTKM-XUZZJYLKSA-N
MW407.47 g/mol
LogP3.65
Rot. Bonds8

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

(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid (PubChem CID 168783007) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid
PubChem CID168783007
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid
SMILESC#CC[C@](C)(COC)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H25NO5/c1-4-13-24(2,15-29-3)21(22(26)27)25-23(28)30-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h1,5-12,20-21H,13-15H2,2-3H3,(H,25,28)(H,26,27)/t21-,24+/m0/s1
InChIKeyTVDBQXPBAZQTKM-XUZZJYLKSA-N
XLogP3.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.65
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

(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid
CID 168782962
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
CID 168783064
(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-methylpent-4-enoic acid
CID 168783081
(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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
[(2R)-2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylpent-4-enyl]-trimethylazanium
CID 168783080
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
[2-[(R)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]hex-4-ynyl]-trimethylazanium
CID 168782997
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid?
The IUPAC name of (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid (CID 168783007) is (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid.
What is the SMILES notation for (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid?
The canonical SMILES for (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid is C#CC[C@](C)(COC)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid?
The InChIKey is TVDBQXPBAZQTKM-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H25NO5/c1-4-13-24(2,15-29-3)21(22(26)27)25-23(28)30-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h1,5-12,20-21H,13-15H2,2-3H3,(H,25,28)(H,26,27)/t21-,24+/m0/s1.
What are the key properties of (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid?
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid has a molecular weight of 407.47 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid is sourced from PubChem (CID 168783007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).