(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C10H20N2O3S — CID 6993039

IUPAC(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyYSGSDAIMSCVPHG-YUMQZZPRSA-N
MW248.35 g/mol
LogP0.29
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 6993039) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID6993039
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyYSGSDAIMSCVPHG-YUMQZZPRSA-N
XLogP0.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 6993039) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YSGSDAIMSCVPHG-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 248.35 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6993039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).