4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid

C19H23NO4S — CID 146289128

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid
SMILESCC(C)(C)OC(=O)NCC(CC(=O)O)c1cccc(-c2ccsc2)c1
InChIInChI=1S/C19H23NO4S/c1-19(2,3)24-18(23)20-11-16(10-17(21)22)14-6-4-5-13(9-14)15-7-8-25-12-15/h4-9,12,16H,10-11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyVZJXSLJFCYMEGE-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.50
Rot. Bonds6

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid

4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid (PubChem CID 146289128) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid
PubChem CID146289128
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid
SMILESCC(C)(C)OC(=O)NCC(CC(=O)O)c1cccc(-c2ccsc2)c1
InChIInChI=1S/C19H23NO4S/c1-19(2,3)24-18(23)20-11-16(10-17(21)22)14-6-4-5-13(9-14)15-7-8-25-12-15/h4-9,12,16H,10-11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyVZJXSLJFCYMEGE-UHFFFAOYSA-N
XLogP4.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
tert-butyl N-(3-thiophen-3-ylphenyl)carbamate
CID 7176355
3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118276889
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
CID 129366888
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167714337
tert-butyl 4-(3-thiophen-3-ylanilino)butanoate
CID 57155065
tert-butyl N-(2-methoxy-1-thiophen-3-ylethyl)carbamate
CID 135134684
3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117450051
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
tert-butyl N-[4-(1-thiophen-3-ylethylamino)butan-2-yl]carbamate
CID 103901749
3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid
CID 123194138

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid (CID 146289128) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid is CC(C)(C)OC(=O)NCC(CC(=O)O)c1cccc(-c2ccsc2)c1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid?
The InChIKey is VZJXSLJFCYMEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-19(2,3)24-18(23)20-11-16(10-17(21)22)14-6-4-5-13(9-14)15-7-8-25-12-15/h4-9,12,16H,10-11H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid?
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid has a molecular weight of 361.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid is sourced from PubChem (CID 146289128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).