propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate

C21H21ClN2O7 — CID 30091746

IUPACpropan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21ClN2O7/c1-12(2)31-19(25)11-16(14-5-3-4-6-17(14)24(27)28)23-21(26)13-9-15(22)20-18(10-13)29-7-8-30-20/h3-6,9-10,12,16H,7-8,11H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeySPSFNVSQZUAFNG-INIZCTEOSA-N
MW448.86 g/mol
LogP3.83
Rot. Bonds7

About propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate

propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate (PubChem CID 30091746) has the molecular formula C21H21ClN2O7 and a molecular weight of 448.86 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate
PubChem CID30091746
Molecular FormulaC21H21ClN2O7
Molecular Weight448.86 g/mol
Exact Mass448.10
IUPAC Namepropan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21ClN2O7/c1-12(2)31-19(25)11-16(14-5-3-4-6-17(14)24(27)28)23-21(26)13-9-15(22)20-18(10-13)29-7-8-30-20/h3-6,9-10,12,16H,7-8,11H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeySPSFNVSQZUAFNG-INIZCTEOSA-N
XLogP3.83
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440276
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439472
propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
CID 42920453
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate (CID 30091746) is propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is SPSFNVSQZUAFNG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN2O7/c1-12(2)31-19(25)11-16(14-5-3-4-6-17(14)24(27)28)23-21(26)13-9-15(22)20-18(10-13)29-7-8-30-20/h3-6,9-10,12,16H,7-8,11H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 448.86 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 30091746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).