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

C28H32N2O5 — CID 178196728

IUPAC(2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)CCN1C(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C28H32N2O5/c1-17-14-19(27(32)33)12-13-30(17)26(31)15-25(18-10-11-18)29-28(34)35-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-9,17-19,24-25H,10-16H2,1H3,(H,29,34)(H,32,33)/t17-,19-,25?/m0/s1
InChIKeyYZJUGRDRCSGEDV-QLQJMHCHSA-N
MW476.57 g/mol
LogP4.41
Rot. Bonds7

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

(2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 178196728) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID178196728
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)CCN1C(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C28H32N2O5/c1-17-14-19(27(32)33)12-13-30(17)26(31)15-25(18-10-11-18)29-28(34)35-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-9,17-19,24-25H,10-16H2,1H3,(H,29,34)(H,32,33)/t17-,19-,25?/m0/s1
InChIKeyYZJUGRDRCSGEDV-QLQJMHCHSA-N
XLogP4.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178191895
(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-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192014
3-[[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165456727
(2R,4R)-1-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178202924
(2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199187
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192017
(2R,4R)-1-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]-2-methylpiperidine-4-carboxylic acid
CID 165447074
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid
CID 104941327
(3S)-3-cyclohexyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7015473
(2R,4R)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178193658

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid (CID 178196728) is (2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid is C[C@H]1C[C@@H](C(=O)O)CCN1C(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1.
What is the InChIKey of (2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is YZJUGRDRCSGEDV-QLQJMHCHSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-17-14-19(27(32)33)12-13-30(17)26(31)15-25(18-10-11-18)29-28(34)35-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-9,17-19,24-25H,10-16H2,1H3,(H,29,34)(H,32,33)/t17-,19-,25?/m0/s1.
What are the key properties of (2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid?
(2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 178196728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).