3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

C18H22N2O4S — CID 122004907

IUPAC3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(-c2ccc(CNC(=O)N(C)CC(C)C(=O)O)s2)cc1
InChIInChI=1S/C18H22N2O4S/c1-12(17(21)22)11-20(2)18(23)19-10-15-8-9-16(25-15)13-4-6-14(24-3)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyDHPAJHDFRBAFMX-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.29
Rot. Bonds7

About 3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122004907) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122004907
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(-c2ccc(CNC(=O)N(C)CC(C)C(=O)O)s2)cc1
InChIInChI=1S/C18H22N2O4S/c1-12(17(21)22)11-20(2)18(23)19-10-15-8-9-16(25-15)13-4-6-14(24-3)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyDHPAJHDFRBAFMX-UHFFFAOYSA-N
XLogP3.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004022
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide
CID 119815756
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119815755
cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 125118624
2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]pentanamide
CID 119342011
2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid
CID 122004108
3-[(3-methoxy-5-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122007551
3-[(2-methoxy-4-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006283
2,6-dimethoxy-N-[(5-phenylthiophen-2-yl)methyl]benzamide
CID 110292490
3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013930
2-(cyclopropylmethylamino)-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]acetamide
CID 119815758

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122004907) is 3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is COc1ccc(-c2ccc(CNC(=O)N(C)CC(C)C(=O)O)s2)cc1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is DHPAJHDFRBAFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-12(17(21)22)11-20(2)18(23)19-10-15-8-9-16(25-15)13-4-6-14(24-3)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122004907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).