methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

C21H26N4O6 — CID 59094827

IUPACmethyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
SMILES[C-]#[N+]c1ccc(C2=NO[C@@H](CC(=O)NC[C@@H](NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C21H26N4O6/c1-4-5-10-30-21(28)24-18(20(27)29-3)13-23-19(26)12-16-11-17(25-31-16)14-6-8-15(22-2)9-7-14/h6-9,16,18H,4-5,10-13H2,1,3H3,(H,23,26)(H,24,28)/t16-,18-/m1/s1
InChIKeyRUOPTOJDXVJOEN-SJLPKXTDSA-N
MW430.46 g/mol
LogP2.30
Rot. Bonds10

About methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (PubChem CID 59094827) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
PubChem CID59094827
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Namemethyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
SMILES[C-]#[N+]c1ccc(C2=NO[C@@H](CC(=O)NC[C@@H](NC(=O)OCCCC)C(=O)OC)C2)cc1
InChIInChI=1S/C21H26N4O6/c1-4-5-10-30-21(28)24-18(20(27)29-3)13-23-19(26)12-16-11-17(25-31-16)14-6-8-15(22-2)9-7-14/h6-9,16,18H,4-5,10-13H2,1,3H3,(H,23,26)(H,24,28)/t16-,18-/m1/s1
InChIKeyRUOPTOJDXVJOEN-SJLPKXTDSA-N
XLogP2.30
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (CID 59094827) is methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is [C-]#[N+]c1ccc(C2=NO[C@@H](CC(=O)NC[C@@H](NC(=O)OCCCC)C(=O)OC)C2)cc1.
What is the InChIKey of methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
The InChIKey is RUOPTOJDXVJOEN-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-4-5-10-30-21(28)24-18(20(27)29-3)13-23-19(26)12-16-11-17(25-31-16)14-6-8-15(22-2)9-7-14/h6-9,16,18H,4-5,10-13H2,1,3H3,(H,23,26)(H,24,28)/t16-,18-/m1/s1.
What are the key properties of methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?
methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate has a molecular weight of 430.46 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 59094827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).