methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate

C21H26N2O5S2 — CID 86585058

IUPACmethyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C21H26N2O5S2/c1-13(2)19(21(25)28-3)22-20(24)18-11-16(29)12-23(18)30(26,27)17-9-8-14-6-4-5-7-15(14)10-17/h4-10,13,16,18-19,29H,11-12H2,1-3H3,(H,22,24)/t16-,18-,19-/m0/s1
InChIKeyCXLSTXLTSNOWAP-WDSOQIARSA-N
MW450.58 g/mol
LogP2.21
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 86585058) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate
PubChem CID86585058
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C21H26N2O5S2/c1-13(2)19(21(25)28-3)22-20(24)18-11-16(29)12-23(18)30(26,27)17-9-8-14-6-4-5-7-15(14)10-17/h4-10,13,16,18-19,29H,11-12H2,1-3H3,(H,22,24)/t16-,18-,19-/m0/s1
InChIKeyCXLSTXLTSNOWAP-WDSOQIARSA-N
XLogP2.21
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
CID 87884483
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
CID 87884537
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone
CID 18618378
(2R)-1-naphthalen-2-ylsulfonyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 8779363
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
methyl 2-[[2-[methyl-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoate
CID 11168715
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 69429564
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate (CID 86585058) is methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is CXLSTXLTSNOWAP-WDSOQIARSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-13(2)19(21(25)28-3)22-20(24)18-11-16(29)12-23(18)30(26,27)17-9-8-14-6-4-5-7-15(14)10-17/h4-10,13,16,18-19,29H,11-12H2,1-3H3,(H,22,24)/t16-,18-,19-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 450.58 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 86585058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).