2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid

C15H19NO4S — CID 62627598

IUPAC2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid
SMILESO=C(CCS(=O)C(Cc1ccccc1)C(=O)O)NC1CC1
InChIInChI=1S/C15H19NO4S/c17-14(16-12-6-7-12)8-9-21(20)13(15(18)19)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)(H,18,19)
InChIKeySOQIEAWBNGFNSQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.10
Rot. Bonds8

About 2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid

2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid (PubChem CID 62627598) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid
PubChem CID62627598
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid
SMILESO=C(CCS(=O)C(Cc1ccccc1)C(=O)O)NC1CC1
InChIInChI=1S/C15H19NO4S/c17-14(16-12-6-7-12)8-9-21(20)13(15(18)19)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)(H,18,19)
InChIKeySOQIEAWBNGFNSQ-UHFFFAOYSA-N
XLogP1.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-2-phenylacetamide
CID 5175687
2-hexylsulfinyl-3-phenylpropanoic acid
CID 60982355
(2R)-2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-3-phenylpropanamide
CID 55030074
5-hydroxy-N-(4-hydroxycyclohexyl)-6-phenylhexanamide
CID 155634822
2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 54883215
N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 78786023
3-phenyl-N-piperidin-4-ylpropanamide
CID 16795625
(2S)-2-amino-3-phenyl-N-(4-phenylcyclohexyl)propanamide
CID 119285391
(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380
2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid
CID 113474055
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 60982880
2-phenyl-N-piperidin-4-ylacetamide
CID 1445168

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid?
The IUPAC name of 2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid (CID 62627598) is 2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid is O=C(CCS(=O)C(Cc1ccccc1)C(=O)O)NC1CC1.
What is the InChIKey of 2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid?
The InChIKey is SOQIEAWBNGFNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-14(16-12-6-7-12)8-9-21(20)13(15(18)19)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid?
2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid is sourced from PubChem (CID 62627598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).