2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid

C30H31NO6S — CID 139338993

IUPAC2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C30H31NO6S/c1-30(2,28(33)34)37-24-13-9-20(10-14-24)17-22-18-31(29(35)36-23-7-5-4-6-8-23)19-26(22)27(32)21-11-15-25(38-3)16-12-21/h4-16,22,26H,17-19H2,1-3H3,(H,33,34)/t22-,26-/m1/s1
InChIKeyOUGIJYGUTCNPIK-ATIYNZHBSA-N
MW533.65 g/mol
LogP5.82
Rot. Bonds9

About 2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid

2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid (PubChem CID 139338993) has the molecular formula C30H31NO6S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
PubChem CID139338993
Molecular FormulaC30H31NO6S
Molecular Weight533.65 g/mol
Exact Mass533.19
IUPAC Name2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C30H31NO6S/c1-30(2,28(33)34)37-24-13-9-20(10-14-24)17-22-18-31(29(35)36-23-7-5-4-6-8-23)19-26(22)27(32)21-11-15-25(38-3)16-12-21/h4-16,22,26H,17-19H2,1-3H3,(H,33,34)/t22-,26-/m1/s1
InChIKeyOUGIJYGUTCNPIK-ATIYNZHBSA-N
XLogP5.82
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid (CID 139338993) is 2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid is CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid?
The InChIKey is OUGIJYGUTCNPIK-ATIYNZHBSA-N. The full InChI is InChI=1S/C30H31NO6S/c1-30(2,28(33)34)37-24-13-9-20(10-14-24)17-22-18-31(29(35)36-23-7-5-4-6-8-23)19-26(22)27(32)21-11-15-25(38-3)16-12-21/h4-16,22,26H,17-19H2,1-3H3,(H,33,34)/t22-,26-/m1/s1.
What are the key properties of 2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid?
2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid has a molecular weight of 533.65 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 139338993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).