2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid

C15H21NO4S — CID 60982139

IUPAC2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid
SMILESCCCNC(=O)C(C)S(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-3-9-16-14(17)11(2)21(20)13(15(18)19)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPRSRVFLDMKYDMW-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.35
Rot. Bonds8

About 2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid

2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid (PubChem CID 60982139) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid
PubChem CID60982139
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid
SMILESCCCNC(=O)C(C)S(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-3-9-16-14(17)11(2)21(20)13(15(18)19)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPRSRVFLDMKYDMW-UHFFFAOYSA-N
XLogP1.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzyl-3-methyl-N-propylbutanamide
CID 143577799
2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
CID 54883315
(2S)-2-amino-N-[1-oxo-1-(propylamino)propan-2-yl]-3-phenylpropanamide
CID 61180741
2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 54883215
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2R)-2-amino-N-[3-oxo-3-(propylamino)propyl]-3-phenylpropanamide
CID 78985493
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
3-(methylamino)-2-oxo-4-phenyl-N-propylbutanamide
CID 23598872
2-hexylsulfinyl-3-phenylpropanoic acid
CID 60982355
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 60982880
3-(1-phenylpropan-2-ylamino)-N-propylpropanamide
CID 55148984
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid?
The IUPAC name of 2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid (CID 60982139) is 2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid is CCCNC(=O)C(C)S(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid?
The InChIKey is PRSRVFLDMKYDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-9-16-14(17)11(2)21(20)13(15(18)19)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid?
2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid is sourced from PubChem (CID 60982139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).