2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide

C14H19N3O4S — CID 60557749

IUPAC2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCC(C)(C)C(N)=O
InChIInChI=1S/C14H19N3O4S/c1-9(12(18)16-8-14(2,3)13(15)19)22-11-6-4-10(5-7-11)17(20)21/h4-7,9H,8H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyJSMCJZOTHUMYKC-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.70
Rot. Bonds7

About 2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide

2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide (PubChem CID 60557749) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
PubChem CID60557749
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCC(C)(C)C(N)=O
InChIInChI=1S/C14H19N3O4S/c1-9(12(18)16-8-14(2,3)13(15)19)22-11-6-4-10(5-7-11)17(20)21/h4-7,9H,8H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyJSMCJZOTHUMYKC-UHFFFAOYSA-N
XLogP1.70
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 24646128
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
CID 120694391
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 56792645
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
(2S)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969587

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide?
The IUPAC name of 2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide (CID 60557749) is 2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide?
The canonical SMILES for 2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCC(C)(C)C(N)=O.
What is the InChIKey of 2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide?
The InChIKey is JSMCJZOTHUMYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-9(12(18)16-8-14(2,3)13(15)19)22-11-6-4-10(5-7-11)17(20)21/h4-7,9H,8H2,1-3H3,(H2,15,19)(H,16,18).
What are the key properties of 2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide?
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide has a molecular weight of 325.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide is sourced from PubChem (CID 60557749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).