tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C30H38N2O6S2 — CID 70060297

IUPACtert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccs1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H38N2O6S2/c1-21(2)18-25(32-40(35,36)27-12-9-17-39-27)28(33)31-26(29(34)38-30(3,4)5)19-22-13-15-24(16-14-22)37-20-23-10-7-6-8-11-23/h6-17,21,25-26,32H,18-20H2,1-5H3,(H,31,33)/t25-,26-/m0/s1
InChIKeyBTNNWSAMEVCUCK-UIOOFZCWSA-N
MW586.78 g/mol
LogP5.09
Rot. Bonds13

About tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 70060297) has the molecular formula C30H38N2O6S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID70060297
Molecular FormulaC30H38N2O6S2
Molecular Weight586.78 g/mol
Exact Mass586.22
IUPAC Nametert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccs1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H38N2O6S2/c1-21(2)18-25(32-40(35,36)27-12-9-17-39-27)28(33)31-26(29(34)38-30(3,4)5)19-22-13-15-24(16-14-22)37-20-23-10-7-6-8-11-23/h6-17,21,25-26,32H,18-20H2,1-5H3,(H,31,33)/t25-,26-/m0/s1
InChIKeyBTNNWSAMEVCUCK-UIOOFZCWSA-N
XLogP5.09
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 70060297) is tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is CC(C)C[C@H](NS(=O)(=O)c1cccs1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is BTNNWSAMEVCUCK-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H38N2O6S2/c1-21(2)18-25(32-40(35,36)27-12-9-17-39-27)28(33)31-26(29(34)38-30(3,4)5)19-22-13-15-24(16-14-22)37-20-23-10-7-6-8-11-23/h6-17,21,25-26,32H,18-20H2,1-5H3,(H,31,33)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 586.78 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-4-methyl-2-(thiophen-2-ylsulfonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 70060297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).