(3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate

C18H20NO4S- — CID 6925632

IUPAC(3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
SMILESCC(C)Oc1ccc([C@H](CC(=O)[O-])NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C18H21NO4S/c1-12(2)23-14-7-5-13(6-8-14)16(11-18(21)22)19-17(20)10-15-4-3-9-24-15/h3-9,12,16H,10-11H2,1-2H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1
InChIKeyBWJWWHYPCMZQSF-INIZCTEOSA-M
MW346.43 g/mol
LogP2.08
Rot. Bonds8

About (3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate

(3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate (PubChem CID 6925632) has the molecular formula C18H20NO4S- and a molecular weight of 346.43 g/mol. Its IUPAC name is (3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate.

Molecular Properties

Compound Name(3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
PubChem CID6925632
Molecular FormulaC18H20NO4S-
Molecular Weight346.43 g/mol
Exact Mass346.11
IUPAC Name(3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
SMILESCC(C)Oc1ccc([C@H](CC(=O)[O-])NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C18H21NO4S/c1-12(2)23-14-7-5-13(6-8-14)16(11-18(21)22)19-17(20)10-15-4-3-9-24-15/h3-9,12,16H,10-11H2,1-2H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1
InChIKeyBWJWWHYPCMZQSF-INIZCTEOSA-M
XLogP2.08
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 6925629
(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 7044840
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-thiophen-2-ylacetamide
CID 31932218
(3R)-3-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 1263207
N-[3-(4-propan-2-yloxyphenyl)propyl]-2-thiophen-2-ylacetamide
CID 100672361
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619
N-[(2R)-1-hydroxypropan-2-yl]-2-thiophen-2-ylacetamide
CID 39086744
(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
CID 7291554
3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate
CID 4616033
N-(1-aminoethyl)-2-thiophen-2-ylacetamide
CID 173143442
N-(2-chloro-1-phenylethyl)-2-thiophen-2-ylacetamide
CID 113272323
3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 4042816

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
The IUPAC name of (3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate (CID 6925632) is (3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate.
What is the SMILES notation for (3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
The canonical SMILES for (3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate is CC(C)Oc1ccc([C@H](CC(=O)[O-])NC(=O)Cc2cccs2)cc1.
What is the InChIKey of (3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
The InChIKey is BWJWWHYPCMZQSF-INIZCTEOSA-M. The full InChI is InChI=1S/C18H21NO4S/c1-12(2)23-14-7-5-13(6-8-14)16(11-18(21)22)19-17(20)10-15-4-3-9-24-15/h3-9,12,16H,10-11H2,1-2H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1.
What are the key properties of (3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate?
(3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate has a molecular weight of 346.43 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate is sourced from PubChem (CID 6925632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).