methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate

C13H23NO3S2 — CID 146597355

IUPACmethyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C)C(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C13H23NO3S2/c1-10(13(16)17-3)14(2)12(15)7-5-4-6-11-8-9-18-19-11/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyMWKZHCZNDYAUKS-WDEREUQCSA-N
MW305.47 g/mol
LogP2.72
Rot. Bonds7

About methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate

methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate (PubChem CID 146597355) has the molecular formula C13H23NO3S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate
PubChem CID146597355
Molecular FormulaC13H23NO3S2
Molecular Weight305.47 g/mol
Exact Mass305.11
IUPAC Namemethyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C)C(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C13H23NO3S2/c1-10(13(16)17-3)14(2)12(15)7-5-4-6-11-8-9-18-19-11/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyMWKZHCZNDYAUKS-WDEREUQCSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid
CID 146650283
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
CID 156715170
5-(dithiolan-3-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 134057623
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
8-(dithiolan-3-yl)-3-methyloct-1-en-4-one
CID 142307959
N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide
CID 55406974
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate (CID 146597355) is methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate is COC(=O)[C@H](C)N(C)C(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate?
The InChIKey is MWKZHCZNDYAUKS-WDEREUQCSA-N. The full InChI is InChI=1S/C13H23NO3S2/c1-10(13(16)17-3)14(2)12(15)7-5-4-6-11-8-9-18-19-11/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate?
methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate has a molecular weight of 305.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate is sourced from PubChem (CID 146597355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).