methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate

C12H26N2O2S — CID 22846552

IUPACmethyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](C)[C@@H](N)CN[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C12H26N2O2S/c1-5-9(2)10(13)8-14-11(6-7-17-4)12(15)16-3/h9-11,14H,5-8,13H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyBGMZOJQAHFZUKV-DCAQKATOSA-N
MW262.42 g/mol
LogP1.24
Rot. Bonds9

About methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate (PubChem CID 22846552) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate
PubChem CID22846552
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Namemethyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](C)[C@@H](N)CN[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C12H26N2O2S/c1-5-9(2)10(13)8-14-11(6-7-17-4)12(15)16-3/h9-11,14H,5-8,13H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyBGMZOJQAHFZUKV-DCAQKATOSA-N
XLogP1.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate (CID 22846552) is methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate is CC[C@H](C)[C@@H](N)CN[C@@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is BGMZOJQAHFZUKV-DCAQKATOSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-5-9(2)10(13)8-14-11(6-7-17-4)12(15)16-3/h9-11,14H,5-8,13H2,1-4H3/t9-,10-,11-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 262.42 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 22846552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).