3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H23NO4S — CID 170880971

IUPAC3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)s2)cc1
InChIInChI=1S/C19H23NO4S/c1-12-5-7-13(8-6-12)16-10-9-14(25-16)11-15(17(21)22)20-18(23)24-19(2,3)4/h5-10,15H,11H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyRJDNVXVAPZUWRM-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.24
Rot. Bonds5

About 3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880971) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880971
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)s2)cc1
InChIInChI=1S/C19H23NO4S/c1-12-5-7-13(8-6-12)16-10-9-14(25-16)11-15(17(21)22)20-18(23)24-19(2,3)4/h5-10,15H,11H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyRJDNVXVAPZUWRM-UHFFFAOYSA-N
XLogP4.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880976
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-3-(5-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142628179
(2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67614535
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
3-[2-(4-methylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880515
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880971) is 3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)s2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RJDNVXVAPZUWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-12-5-7-13(8-6-12)16-10-9-14(25-16)11-15(17(21)22)20-18(23)24-19(2,3)4/h5-10,15H,11H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 361.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).