2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid

C13H25N3O3S — CID 74372004

IUPAC2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid
SMILESCN1CCN(CCCCC(=O)NC(CS)C(=O)O)CC1
InChIInChI=1S/C13H25N3O3S/c1-15-6-8-16(9-7-15)5-3-2-4-12(17)14-11(10-20)13(18)19/h11,20H,2-10H2,1H3,(H,14,17)(H,18,19)
InChIKeyZQQGHJRMRSSICD-UHFFFAOYSA-N
MW303.43 g/mol
LogP-0.10
Rot. Bonds8

About 2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid

2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid (PubChem CID 74372004) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid
PubChem CID74372004
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid
SMILESCN1CCN(CCCCC(=O)NC(CS)C(=O)O)CC1
InChIInChI=1S/C13H25N3O3S/c1-15-6-8-16(9-7-15)5-3-2-4-12(17)14-11(10-20)13(18)19/h11,20H,2-10H2,1H3,(H,14,17)(H,18,19)
InChIKeyZQQGHJRMRSSICD-UHFFFAOYSA-N
XLogP-0.10
TPSA72.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
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

bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide
CID 24952539
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
CID 89495865
2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid
CID 89495820
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid
CID 167175161
(2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid
CID 126447638
formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid
CID 154906123
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
ethane;5-(4-methylpiperazin-1-yl)-N-propylpentanamide
CID 176967624

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid (CID 74372004) is 2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid is CN1CCN(CCCCC(=O)NC(CS)C(=O)O)CC1.
What is the InChIKey of 2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid?
The InChIKey is ZQQGHJRMRSSICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-15-6-8-16(9-7-15)5-3-2-4-12(17)14-11(10-20)13(18)19/h11,20H,2-10H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid?
2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 303.43 g/mol, XLogP of -0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 74372004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).