(2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide

C14H23N3O3S — CID 156531623

IUPAC(2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide
SMILESCOc1ccc(S(N)(=O)=NC(=O)[C@@H](N)CC(C)C)cc1C
InChIInChI=1S/C14H23N3O3S/c1-9(2)7-12(15)14(18)17-21(16,19)11-5-6-13(20-4)10(3)8-11/h5-6,8-9,12H,7,15H2,1-4H3,(H2,16,17,18,19)/t12-,21?/m0/s1
InChIKeyDYZCBNSMPHFMQV-SXWUCCAISA-N
MW313.42 g/mol
LogP1.60
Rot. Bonds5

About (2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide

(2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide (PubChem CID 156531623) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide
PubChem CID156531623
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide
SMILESCOc1ccc(S(N)(=O)=NC(=O)[C@@H](N)CC(C)C)cc1C
InChIInChI=1S/C14H23N3O3S/c1-9(2)7-12(15)14(18)17-21(16,19)11-5-6-13(20-4)10(3)8-11/h5-6,8-9,12H,7,15H2,1-4H3,(H2,16,17,18,19)/t12-,21?/m0/s1
InChIKeyDYZCBNSMPHFMQV-SXWUCCAISA-N
XLogP1.60
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid
CID 117037317
4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine
CID 117036279
2-amino-N-(2-methoxy-5-methylphenyl)-4-methylpentanamide
CID 24690909
methyl 2-[(4-methoxy-3-methylphenyl)sulfonylamino]propanoate
CID 54937802
(2S)-2-amino-N-[(4-methoxy-3-methylphenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 119766961
2-amino-1-(2-methoxyphenyl)-4-methylpentan-1-one
CID 75357386
(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
(4-methoxy-3-methylphenyl)methanesulfonamide
CID 114999092
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292
2-amino-1-(4-methoxy-2-methylphenyl)-4-methylpentan-1-one
CID 116553575
2-amino-N-(3-hydroxy-4-methoxyphenyl)-4-methylpentanamide
CID 43710840
N-(3-hydroxy-2-methylpropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65034163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide (CID 156531623) is (2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide is COc1ccc(S(N)(=O)=NC(=O)[C@@H](N)CC(C)C)cc1C.
What is the InChIKey of (2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The InChIKey is DYZCBNSMPHFMQV-SXWUCCAISA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9(2)7-12(15)14(18)17-21(16,19)11-5-6-13(20-4)10(3)8-11/h5-6,8-9,12H,7,15H2,1-4H3,(H2,16,17,18,19)/t12-,21?/m0/s1.
What are the key properties of (2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide?
(2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide has a molecular weight of 313.42 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide is sourced from PubChem (CID 156531623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).