3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid

C19H22N2O5S — CID 119196317

IUPAC3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid
SMILESCC(=O)NC(CC(=O)Nc1cc(C(=O)O)ccc1OC(C)C)c1cccs1
InChIInChI=1S/C19H22N2O5S/c1-11(2)26-16-7-6-13(19(24)25)9-14(16)21-18(23)10-15(20-12(3)22)17-5-4-8-27-17/h4-9,11,15H,10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyGOUNEUJCEWVPHC-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.44
Rot. Bonds8

About 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid

3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196317) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196317
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid
SMILESCC(=O)NC(CC(=O)Nc1cc(C(=O)O)ccc1OC(C)C)c1cccs1
InChIInChI=1S/C19H22N2O5S/c1-11(2)26-16-7-6-13(19(24)25)9-14(16)21-18(23)10-15(20-12(3)22)17-5-4-8-27-17/h4-9,11,15H,10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyGOUNEUJCEWVPHC-UHFFFAOYSA-N
XLogP3.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196515
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4,5-dimethoxybenzoic acid
CID 119214192
3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
3-acetamido-N-(2-bromophenyl)-3-thiophen-2-ylpropanamide
CID 51309268
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
3-acetamido-N-(4-bromo-2-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 55499971
propan-2-yl 3-acetamido-3-thiophen-2-ylpropanoate
CID 112723428
3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
CID 60712518
2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid
CID 81085010
3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686170
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid (CID 119196317) is 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid is CC(=O)NC(CC(=O)Nc1cc(C(=O)O)ccc1OC(C)C)c1cccs1.
What is the InChIKey of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is GOUNEUJCEWVPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-11(2)26-16-7-6-13(19(24)25)9-14(16)21-18(23)10-15(20-12(3)22)17-5-4-8-27-17/h4-9,11,15H,10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid?
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).