tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate

C18H25NO4 — CID 10990791

IUPACtert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=C[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-6-13(2)15(16(20)23-18(3,4)5)19-17(21)22-12-14-10-8-7-9-11-14/h6-11,13,15H,1,12H2,2-5H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyJHZNXYGIHYDFFW-HIFRSBDPSA-N
MW319.40 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate

tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 10990791) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
PubChem CID10990791
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=C[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-6-13(2)15(16(20)23-18(3,4)5)19-17(21)22-12-14-10-8-7-9-11-14/h6-11,13,15H,1,12H2,2-5H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyJHZNXYGIHYDFFW-HIFRSBDPSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 10990791) is tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=C[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is JHZNXYGIHYDFFW-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25NO4/c1-6-13(2)15(16(20)23-18(3,4)5)19-17(21)22-12-14-10-8-7-9-11-14/h6-11,13,15H,1,12H2,2-5H3,(H,19,21)/t13-,15+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 319.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 10990791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).