(2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid

C26H26N2O5 — CID 178191794

IUPAC(2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)CCCN1C(=O)C#CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26N2O5/c1-17-18(25(30)31)12-7-15-28(17)24(29)13-6-14-27-26(32)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-5,8-11,17-18,23H,7,12,14-16H2,1H3,(H,27,32)(H,30,31)/t17-,18-/m0/s1
InChIKeyYZAXCXPRWUMOQE-ROUUACIJSA-N
MW446.50 g/mol
LogP3.24
Rot. Bonds4

About (2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 178191794) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID178191794
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)CCCN1C(=O)C#CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26N2O5/c1-17-18(25(30)31)12-7-15-28(17)24(29)13-6-14-27-26(32)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-5,8-11,17-18,23H,7,12,14-16H2,1H3,(H,27,32)(H,30,31)/t17-,18-/m0/s1
InChIKeyYZAXCXPRWUMOQE-ROUUACIJSA-N
XLogP3.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.24
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,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178191638
(2S,3S)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178195679
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-3-carboxylic acid
CID 165448778
(2R,3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178198407
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178194942
(2R,3R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178192167
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178192293
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178192303
(2S,3S)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-oxazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178198439
7-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 165498818
(2S,3S)-2-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-3-carboxylic acid
CID 178190927
1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 165469441

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid (CID 178191794) is (2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid is C[C@H]1[C@@H](C(=O)O)CCCN1C(=O)C#CCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is YZAXCXPRWUMOQE-ROUUACIJSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-17-18(25(30)31)12-7-15-28(17)24(29)13-6-14-27-26(32)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-5,8-11,17-18,23H,7,12,14-16H2,1H3,(H,27,32)(H,30,31)/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 178191794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).