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

C27H33N3O5 — CID 178199187

IUPAC(2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)CCN1C(=O)[C@H](CN(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H33N3O5/c1-17-14-18(26(32)33)12-13-30(17)25(31)24(15-29(2)3)28-27(34)35-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,17-18,23-24H,12-16H2,1-3H3,(H,28,34)(H,32,33)/t17-,18-,24-/m0/s1
InChIKeyQFXQMOSXBKXRHK-XFAGBWLFSA-N
MW479.58 g/mol
LogP3.17
Rot. Bonds7

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

(2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 178199187) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID178199187
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)CCN1C(=O)[C@H](CN(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H33N3O5/c1-17-14-18(26(32)33)12-13-30(17)25(31)24(15-29(2)3)28-27(34)35-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,17-18,23-24H,12-16H2,1-3H3,(H,28,34)(H,32,33)/t17-,18-,24-/m0/s1
InChIKeyQFXQMOSXBKXRHK-XFAGBWLFSA-N
XLogP3.17
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192014
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192017
(2R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199308
(2R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192954
(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178191895
(2R,4R)-1-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178202924
(2R,4R)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178193658
(2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178196728
(2R,4R)-1-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]-2-methylpiperidine-4-carboxylic acid
CID 165447074
cis-(1R,2S)-2-[[3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 178198478
1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 165469441
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid (CID 178199187) is (2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid is C[C@H]1C[C@@H](C(=O)O)CCN1C(=O)[C@H](CN(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is QFXQMOSXBKXRHK-XFAGBWLFSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-17-14-18(26(32)33)12-13-30(17)25(31)24(15-29(2)3)28-27(34)35-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,17-18,23-24H,12-16H2,1-3H3,(H,28,34)(H,32,33)/t17-,18-,24-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid?
(2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 178199187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).