2,6-bis(3-sulfanylpropanoylamino)hexanoic acid

C12H22N2O4S2 — CID 89167992

IUPAC2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
SMILESO=C(CCS)NCCCCC(NC(=O)CCS)C(=O)O
InChIInChI=1S/C12H22N2O4S2/c15-10(4-7-19)13-6-2-1-3-9(12(17)18)14-11(16)5-8-20/h9,19-20H,1-8H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyQZSWQZMBVQJPRZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP0.48
Rot. Bonds11

About 2,6-bis(3-sulfanylpropanoylamino)hexanoic acid

2,6-bis(3-sulfanylpropanoylamino)hexanoic acid (PubChem CID 89167992) has the molecular formula C12H22N2O4S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2,6-bis(3-sulfanylpropanoylamino)hexanoic acid.

Molecular Properties

Compound Name2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
PubChem CID89167992
Molecular FormulaC12H22N2O4S2
Molecular Weight322.45 g/mol
Exact Mass322.10
IUPAC Name2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
SMILESO=C(CCS)NCCCCC(NC(=O)CCS)C(=O)O
InChIInChI=1S/C12H22N2O4S2/c15-10(4-7-19)13-6-2-1-3-9(12(17)18)14-11(16)5-8-20/h9,19-20H,1-8H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyQZSWQZMBVQJPRZ-UHFFFAOYSA-N
XLogP0.48
TPSA95.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
(2R)-2,6-bis[(2-hydroxyacetyl)amino]hexanoic acid
CID 124780506
ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate
CID 89168043
16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
N-(7-methyloctyl)-3-sulfanylpropanamide
CID 107818548
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
18-[[(1S)-1-carboxy-4-[[4-[[4-[[4-[[4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946667
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
2,6-bis(3-carboxybut-3-enoylamino)hexanoic acid
CID 169121656

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-sulfanylpropanoylamino)hexanoic acid?
The IUPAC name of 2,6-bis(3-sulfanylpropanoylamino)hexanoic acid (CID 89167992) is 2,6-bis(3-sulfanylpropanoylamino)hexanoic acid.
What is the SMILES notation for 2,6-bis(3-sulfanylpropanoylamino)hexanoic acid?
The canonical SMILES for 2,6-bis(3-sulfanylpropanoylamino)hexanoic acid is O=C(CCS)NCCCCC(NC(=O)CCS)C(=O)O.
What is the InChIKey of 2,6-bis(3-sulfanylpropanoylamino)hexanoic acid?
The InChIKey is QZSWQZMBVQJPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S2/c15-10(4-7-19)13-6-2-1-3-9(12(17)18)14-11(16)5-8-20/h9,19-20H,1-8H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2,6-bis(3-sulfanylpropanoylamino)hexanoic acid?
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid has a molecular weight of 322.45 g/mol, XLogP of 0.48, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-sulfanylpropanoylamino)hexanoic acid is sourced from PubChem (CID 89167992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).