methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H23NO5 — CID 130394575

IUPACmethyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1=CC(O)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-11(12(17)19-4)8-9-5-6-10(16)7-9/h7,10-11,16H,5-6,8H2,1-4H3,(H,15,18)/t10?,11-/m0/s1
InChIKeyGQTQUIIPQLHXMN-DTIOYNMSSA-N
MW285.34 g/mol
LogP1.52
Rot. Bonds4

About methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 130394575) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID130394575
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1=CC(O)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-11(12(17)19-4)8-9-5-6-10(16)7-9/h7,10-11,16H,5-6,8H2,1-4H3,(H,15,18)/t10?,11-/m0/s1
InChIKeyGQTQUIIPQLHXMN-DTIOYNMSSA-N
XLogP1.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate
CID 122400010
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-3-(2,6-dimethylcyclohexa-1,5-dien-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122592333
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
CID 177027533
methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177027428
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 130394575) is methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CC1=CC(O)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GQTQUIIPQLHXMN-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-11(12(17)19-4)8-9-5-6-10(16)7-9/h7,10-11,16H,5-6,8H2,1-4H3,(H,15,18)/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 285.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-hydroxycyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 130394575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).