tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate

C26H34N4O6S — CID 44511769

IUPACtert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate
SMILESCCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)Oc1ccccc1
InChIInChI=1S/C26H34N4O6S/c1-6-18-12-10-11-15-20(18)27-21(31)16-37-25(34)30-29-23(32)22(28-24(33)36-26(3,4)5)17(2)35-19-13-8-7-9-14-19/h7-15,17,22H,6,16H2,1-5H3,(H,27,31)(H,28,33)(H,29,32)(H,30,34)/t17?,22-/m0/s1
InChIKeyFCRBSRTWIGMCIA-UGNFMNBCSA-N
MW530.65 g/mol
LogP4.02
Rot. Bonds9

About tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate (PubChem CID 44511769) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate
PubChem CID44511769
Molecular FormulaC26H34N4O6S
Molecular Weight530.65 g/mol
Exact Mass530.22
IUPAC Nametert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate
SMILESCCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)Oc1ccccc1
InChIInChI=1S/C26H34N4O6S/c1-6-18-12-10-11-15-20(18)27-21(31)16-37-25(34)30-29-23(32)22(28-24(33)36-26(3,4)5)17(2)35-19-13-8-7-9-14-19/h7-15,17,22H,6,16H2,1-5H3,(H,27,31)(H,28,33)(H,29,32)(H,30,34)/t17?,22-/m0/s1
InChIKeyFCRBSRTWIGMCIA-UGNFMNBCSA-N
XLogP4.02
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate
CID 88910496
tert-butyl N-[(3S)-1-(2-acetylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 167063153
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate
CID 95781912
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
CID 110428354
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate (CID 44511769) is tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate is CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)Oc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate?
The InChIKey is FCRBSRTWIGMCIA-UGNFMNBCSA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-6-18-12-10-11-15-20(18)27-21(31)16-37-25(34)30-29-23(32)22(28-24(33)36-26(3,4)5)17(2)35-19-13-8-7-9-14-19/h7-15,17,22H,6,16H2,1-5H3,(H,27,31)(H,28,33)(H,29,32)(H,30,34)/t17?,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate has a molecular weight of 530.65 g/mol, XLogP of 4.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxo-3-phenoxybutan-2-yl]carbamate is sourced from PubChem (CID 44511769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).