methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate

C20H27N3O5S3 — CID 10051082

IUPACmethyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@H](CCSC)NC=O)CSSC1
InChIInChI=1S/C20H27N3O5S3/c1-28-18(26)16(10-14-6-4-3-5-7-14)22-19(27)20(11-30-31-12-20)23-17(25)15(21-13-24)8-9-29-2/h3-7,13,15-16H,8-12H2,1-2H3,(H,21,24)(H,22,27)(H,23,25)/t15-,16-/m0/s1
InChIKeyJEAFYQAJKYSNLM-HOTGVXAUSA-N
MW485.65 g/mol
LogP1.00
Rot. Bonds12

About methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10051082) has the molecular formula C20H27N3O5S3 and a molecular weight of 485.65 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID10051082
Molecular FormulaC20H27N3O5S3
Molecular Weight485.65 g/mol
Exact Mass485.11
IUPAC Namemethyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@H](CCSC)NC=O)CSSC1
InChIInChI=1S/C20H27N3O5S3/c1-28-18(26)16(10-14-6-4-3-5-7-14)22-19(27)20(11-30-31-12-20)23-17(25)15(21-13-24)8-9-29-2/h3-7,13,15-16H,8-12H2,1-2H3,(H,21,24)(H,22,27)(H,23,25)/t15-,16-/m0/s1
InChIKeyJEAFYQAJKYSNLM-HOTGVXAUSA-N
XLogP1.00
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 11763007
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 15172468
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
CID 139238976
CID 139238976

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate (CID 10051082) is methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@H](CCSC)NC=O)CSSC1.
What is the InChIKey of methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is JEAFYQAJKYSNLM-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H27N3O5S3/c1-28-18(26)16(10-14-6-4-3-5-7-14)22-19(27)20(11-30-31-12-20)23-17(25)15(21-13-24)8-9-29-2/h3-7,13,15-16H,8-12H2,1-2H3,(H,21,24)(H,22,27)(H,23,25)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 485.65 g/mol, XLogP of 1.00, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10051082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).