ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate

C19H28N4O5S — CID 10365040

IUPACethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate
SMILESCCOC(=O)/C(N)=N/NC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N4O5S/c1-5-27-17(25)15(20)22-23-16(24)14(21-18(26)28-19(2,3)4)12-29-11-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H2,20,22)(H,21,26)(H,23,24)/t14-/m0/s1
InChIKeyCRAZRRABSODAAA-AWEZNQCLSA-N
MW424.52 g/mol
LogP1.76
Rot. Bonds8

About ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate

ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate (PubChem CID 10365040) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate
PubChem CID10365040
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Nameethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate
SMILESCCOC(=O)/C(N)=N/NC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N4O5S/c1-5-27-17(25)15(20)22-23-16(24)14(21-18(26)28-19(2,3)4)12-29-11-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H2,20,22)(H,21,26)(H,23,24)/t14-/m0/s1
InChIKeyCRAZRRABSODAAA-AWEZNQCLSA-N
XLogP1.76
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate
CID 25058800
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141077071
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
3-iodoprop-2-ynyl (2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22848092
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
[2-[4-(aminomethyl)phenyl]acetyl]-[[(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]azanium
CID 143389507
tert-butyl 3-[[2-(benzylsulfanylmethyl)phenyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155043341
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate?
The IUPAC name of ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate (CID 10365040) is ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate is CCOC(=O)/C(N)=N/NC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate?
The InChIKey is CRAZRRABSODAAA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-5-27-17(25)15(20)22-23-16(24)14(21-18(26)28-19(2,3)4)12-29-11-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H2,20,22)(H,21,26)(H,23,24)/t14-/m0/s1.
What are the key properties of ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate?
ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate has a molecular weight of 424.52 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate is sourced from PubChem (CID 10365040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).