ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate

C12H24N2O3S — CID 135000691

IUPACethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H24N2O3S/c1-5-17-12(16)9(6-7-18-4)14-11(15)10(13)8(2)3/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyDISOBSWYZCNLTG-UWVGGRQHSA-N
MW276.40 g/mol
LogP0.77
Rot. Bonds8

About ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 135000691) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID135000691
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Nameethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H24N2O3S/c1-5-17-12(16)9(6-7-18-4)14-11(15)10(13)8(2)3/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyDISOBSWYZCNLTG-UWVGGRQHSA-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 ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate (CID 135000691) is ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is DISOBSWYZCNLTG-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-17-12(16)9(6-7-18-4)14-11(15)10(13)8(2)3/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]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 ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 135000691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).