2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide

C19H30N2O4S — CID 87710902

IUPAC2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide
SMILESCCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)CCc1ccccc1
InChIInChI=1S/C19H30N2O4S/c1-3-8-16(9-4-2)26(24,25)14-19(21,18(20)23)17(22)13-12-15-10-6-5-7-11-15/h5-7,10-11,16H,3-4,8-9,12-14,21H2,1-2H3,(H2,20,23)
InChIKeyIQKOVTJEYGWJSV-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.75
Rot. Bonds12

About 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide

2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide (PubChem CID 87710902) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide.

Molecular Properties

Compound Name2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide
PubChem CID87710902
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide
SMILESCCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)CCc1ccccc1
InChIInChI=1S/C19H30N2O4S/c1-3-8-16(9-4-2)26(24,25)14-19(21,18(20)23)17(22)13-12-15-10-6-5-7-11-15/h5-7,10-11,16H,3-4,8-9,12-14,21H2,1-2H3,(H2,20,23)
InChIKeyIQKOVTJEYGWJSV-UHFFFAOYSA-N
XLogP1.75
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.75
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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Related Compounds

(2R)-2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-hydroxyphenyl)-3-oxopropanamide
CID 87710793
2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide
CID 87710884
(2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride
CID 87711109
(2S)-2-amino-3-oxo-5-phenyl-2-propan-2-ylpentanoic acid
CID 150545775
2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride
CID 87711124
5-methyl-1-phenyloctan-3-one
CID 62622474
(2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide
CID 91327325
2,2-bis(3-phenylpropanoyl)hexanoic acid
CID 67277107
azane;2,2-bis(3-phenylpropanoyl)hexanoic acid
CID 67277106
3-methyl-5-phenylpentanamide
CID 66761020
acetamide;propylbenzene
CID 142238516
(4R)-4-amino-5-methyl-1-phenylhexan-3-one;hydrochloride
CID 54757376

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide?
The IUPAC name of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide (CID 87710902) is 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide.
What is the SMILES notation for 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide?
The canonical SMILES for 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide is CCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)CCc1ccccc1.
What is the InChIKey of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide?
The InChIKey is IQKOVTJEYGWJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-3-8-16(9-4-2)26(24,25)14-19(21,18(20)23)17(22)13-12-15-10-6-5-7-11-15/h5-7,10-11,16H,3-4,8-9,12-14,21H2,1-2H3,(H2,20,23).
What are the key properties of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide?
2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide has a molecular weight of 382.53 g/mol, XLogP of 1.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 87710902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).