tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate

C19H23NO4S — CID 69893793

IUPACtert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](CC1=CC=CS1)NC(=O)OCC2=CC=CC=C2
InChIInChI=1S/C19H23NO4S/c1-19(2,3)24-17(21)16(12-15-10-7-11-25-15)20-18(22)23-13-14-8-5-4-6-9-14/h4-11,16H,12-13H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyHSKSHQWIRZOLMM-INIZCTEOSA-N
MW361.50 g/mol
LogP4.10
Rot. Bonds9

About tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate

tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate (PubChem CID 69893793) has the molecular formula C19H23NO4S and a molecular weight of 361.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate
PubChem CID69893793
Molecular FormulaC19H23NO4S
Molecular Weight361.50 g/mol
Exact Mass361.13
IUPAC Nametert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](CC1=CC=CS1)NC(=O)OCC2=CC=CC=C2
InChIInChI=1S/C19H23NO4S/c1-19(2,3)24-17(21)16(12-15-10-7-11-25-15)20-18(22)23-13-14-8-5-4-6-9-14/h4-11,16H,12-13H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyHSKSHQWIRZOLMM-INIZCTEOSA-N
XLogP4.10
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity443

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-Fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220334
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester
CID 6478315
(4-thiophen-3-ylphenyl)methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 89587235
3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid
CID 44458904
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891072
Cbz-Phe(thien-2-yl)(thien-2-yl)-Lys-NH2
CID 71612695
dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate
CID 118731690
Thiophene-2-carboxylic acid (2-methoxy-ethylcarbamoyl)-phenyl-methyl ester
CID 654711
Cbz-Val-2Thi-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 162685241
N6-[(Benzyloxy)carbonyl]-N2-(2-thienylcarbonyl)-L-lysine
CID 44586530
tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate
CID 11350935
n-Carbobenzoxy-s-phenyl-l-cysteine methyl ester
CID 10269086

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate (CID 69893793) is tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate is CC(C)(C)OC(=O)[C@H](CC1=CC=CS1)NC(=O)OCC2=CC=CC=C2.
What is the InChIKey of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is HSKSHQWIRZOLMM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-19(2,3)24-17(21)16(12-15-10-7-11-25-15)20-18(22)23-13-14-8-5-4-6-9-14/h4-11,16H,12-13H2,1-3H3,(H,20,22)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate?
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 361.50 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 69893793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).