methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate

C18H26N2O6 — CID 139248859

IUPACmethyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H26N2O6/c1-18(2)25-11-14(26-18)16(17(22)19-10-9-15(21)24-4)20-12-5-7-13(23-3)8-6-12/h5-8,14,16,20H,9-11H2,1-4H3,(H,19,22)/t14-,16+/m1/s1
InChIKeyIOZNPWDFUBJRQW-ZBFHGGJFSA-N
MW366.41 g/mol
LogP1.31
Rot. Bonds8

About methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate

methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate (PubChem CID 139248859) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate
PubChem CID139248859
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Namemethyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H26N2O6/c1-18(2)25-11-14(26-18)16(17(22)19-10-9-15(21)24-4)20-12-5-7-13(23-3)8-6-12/h5-8,14,16,20H,9-11H2,1-4H3,(H,19,22)/t14-,16+/m1/s1
InChIKeyIOZNPWDFUBJRQW-ZBFHGGJFSA-N
XLogP1.31
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate (CID 139248859) is methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H](Nc1ccc(OC)cc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate?
The InChIKey is IOZNPWDFUBJRQW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-18(2)25-11-14(26-18)16(17(22)19-10-9-15(21)24-4)20-12-5-7-13(23-3)8-6-12/h5-8,14,16,20H,9-11H2,1-4H3,(H,19,22)/t14-,16+/m1/s1.
What are the key properties of methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate?
methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate has a molecular weight of 366.41 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate is sourced from PubChem (CID 139248859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).