[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate

C18H23NO4 — CID 10639191

IUPAC[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate
SMILESC=C[C@H](CCC(=C)C)OC(=O)[C@H](C)NC(=O)Oc1ccccc1
InChIInChI=1S/C18H23NO4/c1-5-15(12-11-13(2)3)22-17(20)14(4)19-18(21)23-16-9-7-6-8-10-16/h5-10,14-15H,1-2,11-12H2,3-4H3,(H,19,21)/t14-,15+/m0/s1
InChIKeyLUPOGPFANGVPQC-LSDHHAIUSA-N
MW317.38 g/mol
LogP3.62
Rot. Bonds8

About [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate

[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate (PubChem CID 10639191) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate
PubChem CID10639191
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate
SMILESC=C[C@H](CCC(=C)C)OC(=O)[C@H](C)NC(=O)Oc1ccccc1
InChIInChI=1S/C18H23NO4/c1-5-15(12-11-13(2)3)22-17(20)14(4)19-18(21)23-16-9-7-6-8-10-16/h5-10,14-15H,1-2,11-12H2,3-4H3,(H,19,21)/t14-,15+/m0/s1
InChIKeyLUPOGPFANGVPQC-LSDHHAIUSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.62
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 [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate?
The IUPAC name of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate (CID 10639191) is [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate.
What is the SMILES notation for [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate?
The canonical SMILES for [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate is C=C[C@H](CCC(=C)C)OC(=O)[C@H](C)NC(=O)Oc1ccccc1.
What is the InChIKey of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate?
The InChIKey is LUPOGPFANGVPQC-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-15(12-11-13(2)3)22-17(20)14(4)19-18(21)23-16-9-7-6-8-10-16/h5-10,14-15H,1-2,11-12H2,3-4H3,(H,19,21)/t14-,15+/m0/s1.
What are the key properties of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate?
[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate has a molecular weight of 317.38 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate is sourced from PubChem (CID 10639191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).