(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid

C10H21N3O2S — CID 82891712

IUPAC(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid
SMILESCN1CCN(CCSC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C10H21N3O2S/c1-12-2-4-13(5-3-12)6-7-16-8-9(11)10(14)15/h9H,2-8,11H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyQDRICKYTLNLZOC-VIFPVBQESA-N
MW247.36 g/mol
LogP-0.62
Rot. Bonds6

About (2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid

(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid (PubChem CID 82891712) has the molecular formula C10H21N3O2S and a molecular weight of 247.36 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid
PubChem CID82891712
Molecular FormulaC10H21N3O2S
Molecular Weight247.36 g/mol
Exact Mass247.14
IUPAC Name(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid
SMILESCN1CCN(CCSC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C10H21N3O2S/c1-12-2-4-13(5-3-12)6-7-16-8-9(11)10(14)15/h9H,2-8,11H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyQDRICKYTLNLZOC-VIFPVBQESA-N
XLogP-0.62
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propan-2-amine
CID 82891941
2-amino-3-(4-methylpiperazin-1-yl)propanoic acid
CID 10611336
methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate
CID 82889269
(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 171378155
4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine
CID 82892012
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
CID 94964874
2-amino-5-(4-methylpiperazin-1-yl)pentanamide
CID 67307542
(2R)-2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 78972093

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid (CID 82891712) is (2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid is CN1CCN(CCSC[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid?
The InChIKey is QDRICKYTLNLZOC-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21N3O2S/c1-12-2-4-13(5-3-12)6-7-16-8-9(11)10(14)15/h9H,2-8,11H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid?
(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid has a molecular weight of 247.36 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 82891712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).