(2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid

C24H33N3O6S — CID 666119

IUPAC(2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C24H33N3O6S/c1-16(20(29)30)25-21(31)24(17-8-6-5-7-9-17)10-12-26(13-11-24)19(28)18-14-34-15-27(18)22(32)33-23(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H,25,31)(H,29,30)/t16-,18+/m0/s1
InChIKeyLHCOOACTUZDLLX-FUHWJXTLSA-N
MW491.61 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid

(2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid (PubChem CID 666119) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is (2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid
PubChem CID666119
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Name(2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C24H33N3O6S/c1-16(20(29)30)25-21(31)24(17-8-6-5-7-9-17)10-12-26(13-11-24)19(28)18-14-34-15-27(18)22(32)33-23(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H,25,31)(H,29,30)/t16-,18+/m0/s1
InChIKeyLHCOOACTUZDLLX-FUHWJXTLSA-N
XLogP2.45
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid (CID 666119) is (2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid is C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is LHCOOACTUZDLLX-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-16(20(29)30)25-21(31)24(17-8-6-5-7-9-17)10-12-26(13-11-24)19(28)18-14-34-15-27(18)22(32)33-23(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H,25,31)(H,29,30)/t16-,18+/m0/s1.
What are the key properties of (2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid?
(2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 491.61 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 666119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).