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

C12H24N2O3S — CID 15283806

IUPACmethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C12H24N2O3S/c1-5-8(2)10(13)11(15)14-9(6-7-18-4)12(16)17-3/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t8-,9-,10-/m0/s1
InChIKeyINBHQCWOYCABQP-GUBZILKMSA-N
MW276.40 g/mol
LogP0.77
Rot. Bonds8

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

methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 15283806) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID15283806
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Namemethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C12H24N2O3S/c1-5-8(2)10(13)11(15)14-9(6-7-18-4)12(16)17-3/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t8-,9-,10-/m0/s1
InChIKeyINBHQCWOYCABQP-GUBZILKMSA-N
XLogP0.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate (CID 15283806) is methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is INBHQCWOYCABQP-GUBZILKMSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-8(2)10(13)11(15)14-9(6-7-18-4)12(16)17-3/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t8-,9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 276.40 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 15283806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).