4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid

C17H21NO2S — CID 120511953

IUPAC4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid
SMILESCc1ccsc1CNC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H21NO2S/c1-13-9-10-21-16(13)12-18-15(7-8-17(19)20)11-14-5-3-2-4-6-14/h2-6,9-10,15,18H,7-8,11-12H2,1H3,(H,19,20)
InChIKeyKLXXXAJOWSFFFS-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.62
Rot. Bonds8

About 4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid

4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid (PubChem CID 120511953) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid
PubChem CID120511953
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid
SMILESCc1ccsc1CNC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H21NO2S/c1-13-9-10-21-16(13)12-18-15(7-8-17(19)20)11-14-5-3-2-4-6-14/h2-6,9-10,15,18H,7-8,11-12H2,1H3,(H,19,20)
InChIKeyKLXXXAJOWSFFFS-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 104922908
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-[(4-fluoro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120511962
4-[(4-chloro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120512052
4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045862
5-phenyl-4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]pentanoic acid
CID 120512015
4-[(7-chloro-3-methyl-1-benzothiophen-2-yl)methylamino]-5-phenylpentanoic acid
CID 122045748
N-[2-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]thiophen-3-yl]acetamide
CID 107860731
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028
4-[(2-methyl-3-phenylpropyl)amino]-5-phenylpentanoic acid
CID 122045966
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid (CID 120511953) is 4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid is Cc1ccsc1CNC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid?
The InChIKey is KLXXXAJOWSFFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-13-9-10-21-16(13)12-18-15(7-8-17(19)20)11-14-5-3-2-4-6-14/h2-6,9-10,15,18H,7-8,11-12H2,1H3,(H,19,20).
What are the key properties of 4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid?
4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid has a molecular weight of 303.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylthiophen-2-yl)methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 120511953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).