2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid

C22H27NO6S — CID 67723124

IUPAC2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)S(=O)(=O)C(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H27NO6S/c1-16(2)19(23-21(26)29-15-18-12-8-5-9-13-18)30(27,28)22(3,20(24)25)14-17-10-6-4-7-11-17/h4-13,16,19H,14-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyLVSHYKWOFAZCBQ-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.40
Rot. Bonds9

About 2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid

2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid (PubChem CID 67723124) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid
PubChem CID67723124
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)S(=O)(=O)C(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H27NO6S/c1-16(2)19(23-21(26)29-15-18-12-8-5-9-13-18)30(27,28)22(3,20(24)25)14-17-10-6-4-7-11-17/h4-13,16,19H,14-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyLVSHYKWOFAZCBQ-UHFFFAOYSA-N
XLogP3.40
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
CID 21325852
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate
CID 11833754
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid (CID 67723124) is 2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid is CC(C)C(NC(=O)OCc1ccccc1)S(=O)(=O)C(C)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid?
The InChIKey is LVSHYKWOFAZCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-16(2)19(23-21(26)29-15-18-12-8-5-9-13-18)30(27,28)22(3,20(24)25)14-17-10-6-4-7-11-17/h4-13,16,19H,14-15H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid?
2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid has a molecular weight of 433.53 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid is sourced from PubChem (CID 67723124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).