2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride

C15H29ClN2O4S — CID 87710810

IUPAC2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride
SMILESCCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)CC1CC1.Cl
InChIInChI=1S/C15H28N2O4S.ClH/c1-3-5-12(6-4-2)22(20,21)10-15(17,14(16)19)13(18)9-11-7-8-11;/h11-12H,3-10,17H2,1-2H3,(H2,16,19);1H
InChIKeySKBATSMNFQVZEA-UHFFFAOYSA-N
MW368.93 g/mol
LogP1.34
Rot. Bonds11

About 2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride

2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride (PubChem CID 87710810) has the molecular formula C15H29ClN2O4S and a molecular weight of 368.93 g/mol. Its IUPAC name is 2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride
PubChem CID87710810
Molecular FormulaC15H29ClN2O4S
Molecular Weight368.93 g/mol
Exact Mass368.15
IUPAC Name2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride
SMILESCCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)CC1CC1.Cl
InChIInChI=1S/C15H28N2O4S.ClH/c1-3-5-12(6-4-2)22(20,21)10-15(17,14(16)19)13(18)9-11-7-8-11;/h11-12H,3-10,17H2,1-2H3,(H2,16,19);1H
InChIKeySKBATSMNFQVZEA-UHFFFAOYSA-N
XLogP1.34
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride?
The IUPAC name of 2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride (CID 87710810) is 2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride.
What is the SMILES notation for 2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride?
The canonical SMILES for 2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride is CCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)CC1CC1.Cl.
What is the InChIKey of 2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride?
The InChIKey is SKBATSMNFQVZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S.ClH/c1-3-5-12(6-4-2)22(20,21)10-15(17,14(16)19)13(18)9-11-7-8-11;/h11-12H,3-10,17H2,1-2H3,(H2,16,19);1H.
What are the key properties of 2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride?
2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride has a molecular weight of 368.93 g/mol, XLogP of 1.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride is sourced from PubChem (CID 87710810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).