tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

C29H44N4O7S — CID 10077179

IUPACtert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CCc1ccc(C(N)=S)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H44N4O7S/c1-17(2)24(27(38)40-29(6,7)8)33-26(37)20(15-23(36)39-28(3,4)5)32-22(35)16-31-21(34)14-11-18-9-12-19(13-10-18)25(30)41/h9-10,12-13,17,20,24H,11,14-16H2,1-8H3,(H2,30,41)(H,31,34)(H,32,35)(H,33,37)/t20-,24-/m0/s1
InChIKeyZSCNLPPCTKUOGC-RDPSFJRHSA-N
MW592.76 g/mol
LogP2.07
Rot. Bonds13

About tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (PubChem CID 10077179) has the molecular formula C29H44N4O7S and a molecular weight of 592.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
PubChem CID10077179
Molecular FormulaC29H44N4O7S
Molecular Weight592.76 g/mol
Exact Mass592.29
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CCc1ccc(C(N)=S)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H44N4O7S/c1-17(2)24(27(38)40-29(6,7)8)33-26(37)20(15-23(36)39-28(3,4)5)32-22(35)16-31-21(34)14-11-18-9-12-19(13-10-18)25(30)41/h9-10,12-13,17,20,24H,11,14-16H2,1-8H3,(H2,30,41)(H,31,34)(H,32,35)(H,33,37)/t20-,24-/m0/s1
InChIKeyZSCNLPPCTKUOGC-RDPSFJRHSA-N
XLogP2.07
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.76
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 10370568
(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 10389665
methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate
CID 54197540
tert-butyl (2R)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoate
CID 81003713
ditert-butyl 2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioate
CID 6736185
tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
CID 54212909
3-(4-tert-butylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301786
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoate
CID 10603702
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate
CID 140983946
tert-butyl (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoate
CID 10411162

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (CID 10077179) is tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CCc1ccc(C(N)=S)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The InChIKey is ZSCNLPPCTKUOGC-RDPSFJRHSA-N. The full InChI is InChI=1S/C29H44N4O7S/c1-17(2)24(27(38)40-29(6,7)8)33-26(37)20(15-23(36)39-28(3,4)5)32-22(35)16-31-21(34)14-11-18-9-12-19(13-10-18)25(30)41/h9-10,12-13,17,20,24H,11,14-16H2,1-8H3,(H2,30,41)(H,31,34)(H,32,35)(H,33,37)/t20-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate has a molecular weight of 592.76 g/mol, XLogP of 2.07, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10077179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).