2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid

C16H26N2O6S2 — CID 130277525

IUPAC2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
SMILESC[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H26N2O6S2/c1-10(15(22)18-12(16(23)24)6-7-14(20)21)17-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t10-,11?,12?/m0/s1
InChIKeyBIUFRRZRABDWQX-UNXYVOJBSA-N
MW406.53 g/mol
LogP1.64
Rot. Bonds12

About 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid

2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid (PubChem CID 130277525) has the molecular formula C16H26N2O6S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
PubChem CID130277525
Molecular FormulaC16H26N2O6S2
Molecular Weight406.53 g/mol
Exact Mass406.12
IUPAC Name2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
SMILESC[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H26N2O6S2/c1-10(15(22)18-12(16(23)24)6-7-14(20)21)17-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t10-,11?,12?/m0/s1
InChIKeyBIUFRRZRABDWQX-UNXYVOJBSA-N
XLogP1.64
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
CID 76762473
(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
CID 101071287
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
2-[2-(4-azidobutanoylamino)propanoylamino]pentanedioic acid
CID 122616995
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid
CID 18346210
6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
CID 123793727
2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
CID 156715170
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid (CID 130277525) is 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid is C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid?
The InChIKey is BIUFRRZRABDWQX-UNXYVOJBSA-N. The full InChI is InChI=1S/C16H26N2O6S2/c1-10(15(22)18-12(16(23)24)6-7-14(20)21)17-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t10-,11?,12?/m0/s1.
What are the key properties of 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid?
2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid has a molecular weight of 406.53 g/mol, XLogP of 1.64, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 130277525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).