1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene

C23H36N2O7S — CID 163161018

IUPAC1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene
SMILESCCOC(=O)[C@H](CSC(=O)[C@H](C)c1ccc(CC(C)C)cc1)NC(=O)C(C)(C)CO[NH+]([O-])O
InChIInChI=1S/C23H36N2O7S/c1-7-31-20(26)19(24-22(28)23(5,6)14-32-25(29)30)13-33-21(27)16(4)18-10-8-17(9-11-18)12-15(2)3/h8-11,15-16,19,25,29H,7,12-14H2,1-6H3,(H,24,28)/t16-,19+/m1/s1
InChIKeyQZJMEYLCUWASFM-APWZRJJASA-N
MW484.62 g/mol
LogP2.03
Rot. Bonds13

About 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene

1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene (PubChem CID 163161018) has the molecular formula C23H36N2O7S and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene
PubChem CID163161018
Molecular FormulaC23H36N2O7S
Molecular Weight484.62 g/mol
Exact Mass484.22
IUPAC Name1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene
SMILESCCOC(=O)[C@H](CSC(=O)[C@H](C)c1ccc(CC(C)C)cc1)NC(=O)C(C)(C)CO[NH+]([O-])O
InChIInChI=1S/C23H36N2O7S/c1-7-31-20(26)19(24-22(28)23(5,6)14-32-25(29)30)13-33-21(27)16(4)18-10-8-17(9-11-18)12-15(2)3/h8-11,15-16,19,25,29H,7,12-14H2,1-6H3,(H,24,28)/t16-,19+/m1/s1
InChIKeyQZJMEYLCUWASFM-APWZRJJASA-N
XLogP2.03
TPSA129.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene with MolForge

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Related Compounds

methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate
CID 21271292
ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 163141571
1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
CID 163180035
S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 11276414
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate
CID 13178370
ethyl 2-[4-(2-methylpropyl)phenyl]-2-trimethylsilylacetate
CID 135062979
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
N-(1-aminobutyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 89455397
methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102353893

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene?
The IUPAC name of 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene (CID 163161018) is 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene is CCOC(=O)[C@H](CSC(=O)[C@H](C)c1ccc(CC(C)C)cc1)NC(=O)C(C)(C)CO[NH+]([O-])O.
What is the InChIKey of 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene?
The InChIKey is QZJMEYLCUWASFM-APWZRJJASA-N. The full InChI is InChI=1S/C23H36N2O7S/c1-7-31-20(26)19(24-22(28)23(5,6)14-32-25(29)30)13-33-21(27)16(4)18-10-8-17(9-11-18)12-15(2)3/h8-11,15-16,19,25,29H,7,12-14H2,1-6H3,(H,24,28)/t16-,19+/m1/s1.
What are the key properties of 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene?
1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene has a molecular weight of 484.62 g/mol, XLogP of 2.03, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene is sourced from PubChem (CID 163161018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).