benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

C28H29FN2O5S — CID 18714212

IUPACbenzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N2CC(F)C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H29FN2O5S/c1-20-12-14-24(15-13-20)37(34,35)31-18-23(29)17-26(31)27(32)30-25(16-21-8-4-2-5-9-21)28(33)36-19-22-10-6-3-7-11-22/h2-15,23,25-26H,16-19H2,1H3,(H,30,32)/t23?,25-,26-/m0/s1
InChIKeyMSQYPHFTUUFPMM-HUASTKEASA-N
MW524.61 g/mol
LogP3.57
Rot. Bonds9

About benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 18714212) has the molecular formula C28H29FN2O5S and a molecular weight of 524.61 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID18714212
Molecular FormulaC28H29FN2O5S
Molecular Weight524.61 g/mol
Exact Mass524.18
IUPAC Namebenzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N2CC(F)C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H29FN2O5S/c1-20-12-14-24(15-13-20)37(34,35)31-18-23(29)17-26(31)27(32)30-25(16-21-8-4-2-5-9-21)28(33)36-19-22-10-6-3-7-11-22/h2-15,23,25-26H,16-19H2,1H3,(H,30,32)/t23?,25-,26-/m0/s1
InChIKeyMSQYPHFTUUFPMM-HUASTKEASA-N
XLogP3.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
CID 69414241
methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate
CID 70052601
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714233
benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 20686891
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901196
(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 56590691
benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
CID 135183764
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid
CID 54173961
methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164893
(4R)-N-(1,7-diphenylheptan-4-yl)-4-[4-[(3S,5R)-5-(1,7-diphenylheptan-4-ylcarbamoyl)-1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]oxyphenoxy]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 142043590
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (CID 18714212) is benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)N2CC(F)C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is MSQYPHFTUUFPMM-HUASTKEASA-N. The full InChI is InChI=1S/C28H29FN2O5S/c1-20-12-14-24(15-13-20)37(34,35)31-18-23(29)17-26(31)27(32)30-25(16-21-8-4-2-5-9-21)28(33)36-19-22-10-6-3-7-11-22/h2-15,23,25-26H,16-19H2,1H3,(H,30,32)/t23?,25-,26-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 524.61 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18714212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).