(2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid

C13H26N2O3S2 — CID 130279785

IUPAC(2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid
SMILESCC(C)(S)C[C@H](NC(=O)CSC(C)(C)CCN)C(=O)O
InChIInChI=1S/C13H26N2O3S2/c1-12(2,19)7-9(11(17)18)15-10(16)8-20-13(3,4)5-6-14/h9,19H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyVZTFEAXMEPLXKD-VIFPVBQESA-N
MW322.50 g/mol
LogP1.51
Rot. Bonds9

About (2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid

(2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid (PubChem CID 130279785) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is (2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid
PubChem CID130279785
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC Name(2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid
SMILESCC(C)(S)C[C@H](NC(=O)CSC(C)(C)CCN)C(=O)O
InChIInChI=1S/C13H26N2O3S2/c1-12(2,19)7-9(11(17)18)15-10(16)8-20-13(3,4)5-6-14/h9,19H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyVZTFEAXMEPLXKD-VIFPVBQESA-N
XLogP1.51
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid (CID 130279785) is (2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid is CC(C)(S)C[C@H](NC(=O)CSC(C)(C)CCN)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid?
The InChIKey is VZTFEAXMEPLXKD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-12(2,19)7-9(11(17)18)15-10(16)8-20-13(3,4)5-6-14/h9,19H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid?
(2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid has a molecular weight of 322.50 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid is sourced from PubChem (CID 130279785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).