diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate

C17H23NO6 — CID 10958661

IUPACdiethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H23NO6/c1-3-22-15(19)11-10-14(16(20)23-4-2)18-17(21)24-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyNKLNQPKAQOZYMO-AWEZNQCLSA-N
MW337.37 g/mol
LogP2.19
Rot. Bonds9

About diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate

diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate (PubChem CID 10958661) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
PubChem CID10958661
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namediethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H23NO6/c1-3-22-15(19)11-10-14(16(20)23-4-2)18-17(21)24-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyNKLNQPKAQOZYMO-AWEZNQCLSA-N
XLogP2.19
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The IUPAC name of diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate (CID 10958661) is diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate is CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The InChIKey is NKLNQPKAQOZYMO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO6/c1-3-22-15(19)11-10-14(16(20)23-4-2)18-17(21)24-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,21)/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate has a molecular weight of 337.37 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 10958661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).