tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C19H30N4O5S — CID 7224759

IUPACtert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN
InChIInChI=1S/C19H30N4O5S/c1-19(2,3)28-18(27)22-14(9-10-29-4)16(25)21-15(17(26)23-20)11-12-5-7-13(24)8-6-12/h5-8,14-15,24H,9-11,20H2,1-4H3,(H,21,25)(H,22,27)(H,23,26)/t14-,15+/m0/s1
InChIKeyZWHHOPLBYKPIHB-LSDHHAIUSA-N
MW426.54 g/mol
LogP1.06
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 7224759) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID7224759
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Nametert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN
InChIInChI=1S/C19H30N4O5S/c1-19(2,3)28-18(27)22-14(9-10-29-4)16(25)21-15(17(26)23-20)11-12-5-7-13(24)8-6-12/h5-8,14-15,24H,9-11,20H2,1-4H3,(H,21,25)(H,22,27)(H,23,26)/t14-,15+/m0/s1
InChIKeyZWHHOPLBYKPIHB-LSDHHAIUSA-N
XLogP1.06
TPSA142.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetate
CID 57001407
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 10952607
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
CID 58877390
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
methyl 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 11136146
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493
methyl (2S,3S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7032273

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 7224759) is tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZWHHOPLBYKPIHB-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-19(2,3)28-18(27)22-14(9-10-29-4)16(25)21-15(17(26)23-20)11-12-5-7-13(24)8-6-12/h5-8,14-15,24H,9-11,20H2,1-4H3,(H,21,25)(H,22,27)(H,23,26)/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 426.54 g/mol, XLogP of 1.06, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 7224759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).