(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid

C12H21NO3S2 — CID 146650283

IUPAC(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C12H21NO3S2/c1-9(12(15)16)13(2)11(14)6-4-3-5-10-7-8-17-18-10/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyIBKLUEBCRZQLQY-VHSXEESVSA-N
MW291.44 g/mol
LogP2.63
Rot. Bonds7

About (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid

(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid (PubChem CID 146650283) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid
PubChem CID146650283
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC Name(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C12H21NO3S2/c1-9(12(15)16)13(2)11(14)6-4-3-5-10-7-8-17-18-10/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyIBKLUEBCRZQLQY-VHSXEESVSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate
CID 146597355
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
5-(dithiolan-3-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 134057623
8-(dithiolan-3-yl)-3-methyloct-1-en-4-one
CID 142307959
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
4-(dithiolan-3-yl)butanoic acid
CID 20608098
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
(Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide
CID 156540452
2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid (CID 146650283) is (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid?
The InChIKey is IBKLUEBCRZQLQY-VHSXEESVSA-N. The full InChI is InChI=1S/C12H21NO3S2/c1-9(12(15)16)13(2)11(14)6-4-3-5-10-7-8-17-18-10/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid?
(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid has a molecular weight of 291.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid is sourced from PubChem (CID 146650283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).