tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

C29H39N3O8 — CID 23891671

IUPACtert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
SMILESCOc1ccc(CNNC(=O)[C@]2(CCC(=O)OC(C)(C)C)COC(c3ccc(OCCCO)cc3)=N2)c(OC)c1
InChIInChI=1S/C29H39N3O8/c1-28(2,3)40-25(34)13-14-29(27(35)32-30-18-21-9-12-23(36-4)17-24(21)37-5)19-39-26(31-29)20-7-10-22(11-8-20)38-16-6-15-33/h7-12,17,30,33H,6,13-16,18-19H2,1-5H3,(H,32,35)/t29-/m0/s1
InChIKeyDSYFGQGRWWQKCI-LJAQVGFWSA-N
MW557.64 g/mol
LogP2.92
Rot. Bonds14

About tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23891671) has the molecular formula C29H39N3O8 and a molecular weight of 557.64 g/mol. Its IUPAC name is tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
PubChem CID23891671
Molecular FormulaC29H39N3O8
Molecular Weight557.64 g/mol
Exact Mass557.27
IUPAC Nametert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
SMILESCOc1ccc(CNNC(=O)[C@]2(CCC(=O)OC(C)(C)C)COC(c3ccc(OCCCO)cc3)=N2)c(OC)c1
InChIInChI=1S/C29H39N3O8/c1-28(2,3)40-25(34)13-14-29(27(35)32-30-18-21-9-12-23(36-4)17-24(21)37-5)19-39-26(31-29)20-7-10-22(11-8-20)38-16-6-15-33/h7-12,17,30,33H,6,13-16,18-19H2,1-5H3,(H,32,35)/t29-/m0/s1
InChIKeyDSYFGQGRWWQKCI-LJAQVGFWSA-N
XLogP2.92
TPSA136.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23891671) is tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is COc1ccc(CNNC(=O)[C@]2(CCC(=O)OC(C)(C)C)COC(c3ccc(OCCCO)cc3)=N2)c(OC)c1.
What is the InChIKey of tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?
The InChIKey is DSYFGQGRWWQKCI-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H39N3O8/c1-28(2,3)40-25(34)13-14-29(27(35)32-30-18-21-9-12-23(36-4)17-24(21)37-5)19-39-26(31-29)20-7-10-22(11-8-20)38-16-6-15-33/h7-12,17,30,33H,6,13-16,18-19H2,1-5H3,(H,32,35)/t29-/m0/s1.
What are the key properties of tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?
tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 557.64 g/mol, XLogP of 2.92, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23891671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).