(2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid

C27H32N2O6 — CID 178191638

IUPAC(2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)CCCN1C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O6/c1-18-19(26(31)32)11-6-14-29(18)25(30)12-15-34-16-13-28-27(33)35-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,18-19,24H,6,11-17H2,1H3,(H,28,33)(H,31,32)/t18-,19-/m0/s1
InChIKeyPDBNKSYWWDUBJX-OALUTQOASA-N
MW480.56 g/mol
LogP3.64
Rot. Bonds9

About (2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 178191638) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID178191638
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)CCCN1C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O6/c1-18-19(26(31)32)11-6-14-29(18)25(30)12-15-34-16-13-28-27(33)35-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,18-19,24H,6,11-17H2,1H3,(H,28,33)(H,31,32)/t18-,19-/m0/s1
InChIKeyPDBNKSYWWDUBJX-OALUTQOASA-N
XLogP3.64
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid
CID 178191794
(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
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178194942
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177268739
1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 165478066
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
(2R,3R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178192167
(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)oxolane-2-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178192293
9H-fluoren-9-ylmethyl N-[2-(2-aminoethoxy)ethyl]carbamate;hydrochloride
CID 2756222

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid (CID 178191638) is (2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid is C[C@H]1[C@@H](C(=O)O)CCCN1C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is PDBNKSYWWDUBJX-OALUTQOASA-N. The full InChI is InChI=1S/C27H32N2O6/c1-18-19(26(31)32)11-6-14-29(18)25(30)12-15-34-16-13-28-27(33)35-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,18-19,24H,6,11-17H2,1H3,(H,28,33)(H,31,32)/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 178191638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).