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

C13H25N3O3S — CID 46882644

IUPAC(2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C13H25N3O3S/c1-5-8(4)11(15-9(17)6-20)13(19)16-10(7(2)3)12(14)18/h7-8,10-11,20H,5-6H2,1-4H3,(H2,14,18)(H,15,17)(H,16,19)/t8-,10+,11+/m1/s1
InChIKeyMYUHETNBYZKEGD-MIMYLULJSA-N
MW303.43 g/mol
LogP0.07
Rot. Bonds8

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

(2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide (PubChem CID 46882644) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide
PubChem CID46882644
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name(2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C13H25N3O3S/c1-5-8(4)11(15-9(17)6-20)13(19)16-10(7(2)3)12(14)18/h7-8,10-11,20H,5-6H2,1-4H3,(H2,14,18)(H,15,17)(H,16,19)/t8-,10+,11+/m1/s1
InChIKeyMYUHETNBYZKEGD-MIMYLULJSA-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,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
The IUPAC name of (2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide (CID 46882644) is (2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide.
What is the SMILES notation for (2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
The canonical SMILES for (2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide is CC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
The InChIKey is MYUHETNBYZKEGD-MIMYLULJSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-5-8(4)11(15-9(17)6-20)13(19)16-10(7(2)3)12(14)18/h7-8,10-11,20H,5-6H2,1-4H3,(H2,14,18)(H,15,17)(H,16,19)/t8-,10+,11+/m1/s1.
What are the key properties of (2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
(2S,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-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,3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide is sourced from PubChem (CID 46882644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).