methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C22H27N3O7 — CID 59487451

IUPACmethyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)nc2)cc1[N+](=O)[O-])[C@@H](C)OC(C)(C)C
InChIInChI=1S/C22H27N3O7/c1-13(32-22(2,3)4)19(21(27)31-6)24-20(26)16-9-7-14(11-17(16)25(28)29)15-8-10-18(30-5)23-12-15/h7-13,19H,1-6H3,(H,24,26)/t13-,19+/m1/s1
InChIKeyBQIZBBBCBIIQKH-YJYMSZOUSA-N
MW445.47 g/mol
LogP3.14
Rot. Bonds8

About methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 59487451) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID59487451
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Namemethyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)nc2)cc1[N+](=O)[O-])[C@@H](C)OC(C)(C)C
InChIInChI=1S/C22H27N3O7/c1-13(32-22(2,3)4)19(21(27)31-6)24-20(26)16-9-7-14(11-17(16)25(28)29)15-8-10-18(30-5)23-12-15/h7-13,19H,1-6H3,(H,24,26)/t13-,19+/m1/s1
InChIKeyBQIZBBBCBIIQKH-YJYMSZOUSA-N
XLogP3.14
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 59487451) is methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)nc2)cc1[N+](=O)[O-])[C@@H](C)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is BQIZBBBCBIIQKH-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-13(32-22(2,3)4)19(21(27)31-6)24-20(26)16-9-7-14(11-17(16)25(28)29)15-8-10-18(30-5)23-12-15/h7-13,19H,1-6H3,(H,24,26)/t13-,19+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 445.47 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[4-(6-methoxy-3-pyridinyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 59487451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).