N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide

C12H23N3O3S — CID 145098328

IUPACN-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide
SMILESCNC(=O)C(CN)N(C=O)C(=O)CC(C)C(C)(C)S
InChIInChI=1S/C12H23N3O3S/c1-8(12(2,3)19)5-10(17)15(7-16)9(6-13)11(18)14-4/h7-9,19H,5-6,13H2,1-4H3,(H,14,18)
InChIKeyMPCLMJHDAQERJS-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.22
Rot. Bonds7

About N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide

N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide (PubChem CID 145098328) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide.

Molecular Properties

Compound NameN-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide
PubChem CID145098328
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC NameN-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide
SMILESCNC(=O)C(CN)N(C=O)C(=O)CC(C)C(C)(C)S
InChIInChI=1S/C12H23N3O3S/c1-8(12(2,3)19)5-10(17)15(7-16)9(6-13)11(18)14-4/h7-9,19H,5-6,13H2,1-4H3,(H,14,18)
InChIKeyMPCLMJHDAQERJS-UHFFFAOYSA-N
XLogP-0.22
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide?
The IUPAC name of N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide (CID 145098328) is N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide.
What is the SMILES notation for N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide?
The canonical SMILES for N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide is CNC(=O)C(CN)N(C=O)C(=O)CC(C)C(C)(C)S.
What is the InChIKey of N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide?
The InChIKey is MPCLMJHDAQERJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-8(12(2,3)19)5-10(17)15(7-16)9(6-13)11(18)14-4/h7-9,19H,5-6,13H2,1-4H3,(H,14,18).
What are the key properties of N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide?
N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide has a molecular weight of 289.40 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide is sourced from PubChem (CID 145098328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).