(2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride

C17H26ClFN2O4S — CID 87711109

IUPAC(2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride
SMILESCCCC(CCC)S(=O)(=O)C[C@@](N)(C(N)=O)C(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C17H25FN2O4S.ClH/c1-3-6-14(7-4-2)25(23,24)11-17(20,16(19)22)15(21)12-8-5-9-13(18)10-12;/h5,8-10,14H,3-4,6-7,11,20H2,1-2H3,(H2,19,22);1H/t17-;/m0./s1
InChIKeyVNDQRAMBQLCVIJ-LMOVPXPDSA-N
MW408.92 g/mol
LogP2.00
Rot. Bonds10

About (2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride

(2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride (PubChem CID 87711109) has the molecular formula C17H26ClFN2O4S and a molecular weight of 408.92 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride
PubChem CID87711109
Molecular FormulaC17H26ClFN2O4S
Molecular Weight408.92 g/mol
Exact Mass408.13
IUPAC Name(2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride
SMILESCCCC(CCC)S(=O)(=O)C[C@@](N)(C(N)=O)C(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C17H25FN2O4S.ClH/c1-3-6-14(7-4-2)25(23,24)11-17(20,16(19)22)15(21)12-8-5-9-13(18)10-12;/h5,8-10,14H,3-4,6-7,11,20H2,1-2H3,(H2,19,22);1H/t17-;/m0./s1
InChIKeyVNDQRAMBQLCVIJ-LMOVPXPDSA-N
XLogP2.00
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 52.00
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
(2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide
CID 91327325
2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide
CID 87710902
2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride
CID 87710810
2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide
CID 87710521
3-amino-1-(3-fluorophenyl)hexan-1-one
CID 116607934
1-(3-fluorophenyl)-2-methoxypentan-1-one
CID 116708296
[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523873
2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
CID 116552047
N-ethyl-3-fluoro-N-propan-2-ylbenzamide;methane
CID 142548394
2-ethyl-1-(3-fluorophenyl)-2-phenylbutan-1-one
CID 63409962

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride (CID 87711109) is (2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride is CCCC(CCC)S(=O)(=O)C[C@@](N)(C(N)=O)C(=O)c1cccc(F)c1.Cl.
What is the InChIKey of (2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride?
The InChIKey is VNDQRAMBQLCVIJ-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H25FN2O4S.ClH/c1-3-6-14(7-4-2)25(23,24)11-17(20,16(19)22)15(21)12-8-5-9-13(18)10-12;/h5,8-10,14H,3-4,6-7,11,20H2,1-2H3,(H2,19,22);1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride?
(2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride has a molecular weight of 408.92 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride is sourced from PubChem (CID 87711109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).