methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate

C18H25NO4 — CID 14560595

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
SMILESC=CCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C18H25NO4/c1-6-7-13-8-10-14(11-9-13)12-15(16(20)22-5)19-17(21)23-18(2,3)4/h6,8-11,15H,1,7,12H2,2-5H3,(H,19,21)/t15-/m0/s1
InChIKeyZACZZQXAPYNPGQ-HNNXBMFYSA-N
MW319.40 g/mol
LogP3.02
Rot. Bonds6

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate (PubChem CID 14560595) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
PubChem CID14560595
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
SMILESC=CCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C18H25NO4/c1-6-7-13-8-10-14(11-9-13)12-15(16(20)22-5)19-17(21)23-18(2,3)4/h6,8-11,15H,1,7,12H2,2-5H3,(H,19,21)/t15-/m0/s1
InChIKeyZACZZQXAPYNPGQ-HNNXBMFYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122626265
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
acetamide;methyl 3-(4-methanimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 143283869
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxopropanoylamino)phenyl]propanoate
CID 59658349
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate (CID 14560595) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate is C=CCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate?
The InChIKey is ZACZZQXAPYNPGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-6-7-13-8-10-14(11-9-13)12-15(16(20)22-5)19-17(21)23-18(2,3)4/h6,8-11,15H,1,7,12H2,2-5H3,(H,19,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate has a molecular weight of 319.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate is sourced from PubChem (CID 14560595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).