(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide

C13H25N3O3S — CID 46882768

IUPAC(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CS)C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C13H25N3O3S/c1-7(2)5-9(15-10(17)6-20)13(19)16-11(8(3)4)12(14)18/h7-9,11,20H,5-6H2,1-4H3,(H2,14,18)(H,15,17)(H,16,19)/t9-,11?/m0/s1
InChIKeyANOATQMQNXWZDT-FTNKSUMCSA-N
MW303.43 g/mol
LogP0.07
Rot. Bonds8

About (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide

(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide (PubChem CID 46882768) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide
PubChem CID46882768
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CS)C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C13H25N3O3S/c1-7(2)5-9(15-10(17)6-20)13(19)16-11(8(3)4)12(14)18/h7-9,11,20H,5-6H2,1-4H3,(H2,14,18)(H,15,17)(H,16,19)/t9-,11?/m0/s1
InChIKeyANOATQMQNXWZDT-FTNKSUMCSA-N
XLogP0.07
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide (CID 46882768) is (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide is CC(C)C[C@H](NC(=O)CS)C(=O)NC(C(N)=O)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
The InChIKey is ANOATQMQNXWZDT-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-7(2)5-9(15-10(17)6-20)13(19)16-11(8(3)4)12(14)18/h7-9,11,20H,5-6H2,1-4H3,(H2,14,18)(H,15,17)(H,16,19)/t9-,11?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide has a molecular weight of 303.43 g/mol, XLogP of 0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide is sourced from PubChem (CID 46882768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).