methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate

C22H24N4O6 — CID 122226545

IUPACmethyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(/N=N/c2ccc(C(=O)N[C@H](C)C(=O)OC)cc2)cc1
InChIInChI=1S/C22H24N4O6/c1-13(21(29)31-3)23-19(27)15-5-9-17(10-6-15)25-26-18-11-7-16(8-12-18)20(28)24-14(2)22(30)32-4/h5-14H,1-4H3,(H,23,27)(H,24,28)/b26-25+/t13-,14+
InChIKeyWSPWJHRKOWDWMG-XIKBEQKASA-N
MW440.46 g/mol
LogP2.68
Rot. Bonds8

About methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate

methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate (PubChem CID 122226545) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate
PubChem CID122226545
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Namemethyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(/N=N/c2ccc(C(=O)N[C@H](C)C(=O)OC)cc2)cc1
InChIInChI=1S/C22H24N4O6/c1-13(21(29)31-3)23-19(27)15-5-9-17(10-6-15)25-26-18-11-7-16(8-12-18)20(28)24-14(2)22(30)32-4/h5-14H,1-4H3,(H,23,27)(H,24,28)/b26-25+/t13-,14+
InChIKeyWSPWJHRKOWDWMG-XIKBEQKASA-N
XLogP2.68
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl 2-[[4-[(dibenzylamino)diazenyl]benzoyl]amino]propanoate
CID 10960972
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate
CID 60669043
methyl (2R)-2-[[4-(acetyloxymethyl)benzoyl]amino]propanoate
CID 7996479
methyl 2-[(4-cyclopentylbenzoyl)amino]propanoate
CID 110487402
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
methyl (2R)-2-[(3-carbamoylbenzoyl)amino]propanoate
CID 113257904
methyl 2-[(3-chloro-4-hydroxybenzoyl)amino]propanoate
CID 60654193
methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55159256

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate (CID 122226545) is methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)c1ccc(/N=N/c2ccc(C(=O)N[C@H](C)C(=O)OC)cc2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate?
The InChIKey is WSPWJHRKOWDWMG-XIKBEQKASA-N. The full InChI is InChI=1S/C22H24N4O6/c1-13(21(29)31-3)23-19(27)15-5-9-17(10-6-15)25-26-18-11-7-16(8-12-18)20(28)24-14(2)22(30)32-4/h5-14H,1-4H3,(H,23,27)(H,24,28)/b26-25+/t13-,14+.
What are the key properties of methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate?
methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate has a molecular weight of 440.46 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 122226545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).