propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate

C18H24N2O7S — CID 56567837

IUPACpropan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
SMILESCOC(=O)CSCCC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O7S/c1-12(2)27-17(22)10-14(13-6-4-5-7-15(13)20(24)25)19-16(21)8-9-28-11-18(23)26-3/h4-7,12,14H,8-11H2,1-3H3,(H,19,21)
InChIKeyIXYLEZLQKRKWEZ-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.39
Rot. Bonds11

About propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate (PubChem CID 56567837) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
PubChem CID56567837
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Namepropan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
SMILESCOC(=O)CSCCC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O7S/c1-12(2)27-17(22)10-14(13-6-4-5-7-15(13)20(24)25)19-16(21)8-9-28-11-18(23)26-3/h4-7,12,14H,8-11H2,1-3H3,(H,19,21)
InChIKeyIXYLEZLQKRKWEZ-UHFFFAOYSA-N
XLogP2.39
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate
CID 55608305
propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439689
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 46637804
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041640

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate (CID 56567837) is propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate is COC(=O)CSCCC(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate?
The InChIKey is IXYLEZLQKRKWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-12(2)27-17(22)10-14(13-6-4-5-7-15(13)20(24)25)19-16(21)8-9-28-11-18(23)26-3/h4-7,12,14H,8-11H2,1-3H3,(H,19,21).
What are the key properties of propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate has a molecular weight of 412.46 g/mol, XLogP of 2.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 56567837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).