ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate

C18H25NO5 — CID 11045929

IUPACethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-5-23-16(21)12-15(20)14(11-13-9-7-6-8-10-13)19-17(22)24-18(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyTXPAPGXWGNAYCX-AWEZNQCLSA-N
MW335.40 g/mol
LogP2.64
Rot. Bonds7

About ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate

ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate (PubChem CID 11045929) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
PubChem CID11045929
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nameethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-5-23-16(21)12-15(20)14(11-13-9-7-6-8-10-13)19-17(22)24-18(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyTXPAPGXWGNAYCX-AWEZNQCLSA-N
XLogP2.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The IUPAC name of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate (CID 11045929) is ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate is CCOC(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The InChIKey is TXPAPGXWGNAYCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-23-16(21)12-15(20)14(11-13-9-7-6-8-10-13)19-17(22)24-18(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,19,22)/t14-/m0/s1.
What are the key properties of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate has a molecular weight of 335.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 11045929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).