ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate

C26H23NO4 — CID 102234773

IUPACethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate
SMILESCCOC(=O)[C@@H](NC(=O)OCc1ccccc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H23NO4/c1-2-30-25(28)24(27-26(29)31-17-18-10-4-3-5-11-18)23-21-14-8-6-12-19(21)16-20-13-7-9-15-22(20)23/h3-16,24H,2,17H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyQECFPMSFCIMHCQ-DEOSSOPVSA-N
MW413.47 g/mol
LogP5.52
Rot. Bonds6

About ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate

ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 102234773) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate
PubChem CID102234773
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Nameethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate
SMILESCCOC(=O)[C@@H](NC(=O)OCc1ccccc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H23NO4/c1-2-30-25(28)24(27-26(29)31-17-18-10-4-3-5-11-18)23-21-14-8-6-12-19(21)16-20-13-7-9-15-22(20)23/h3-16,24H,2,17H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyQECFPMSFCIMHCQ-DEOSSOPVSA-N
XLogP5.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate
CID 134929549
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
ethyl (1E)-N-hydroxy-2-phenyl-2-(phenylmethoxycarbonylamino)ethanimidate
CID 101141605
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137
ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate (CID 102234773) is ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate is CCOC(=O)[C@@H](NC(=O)OCc1ccccc1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is QECFPMSFCIMHCQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23NO4/c1-2-30-25(28)24(27-26(29)31-17-18-10-4-3-5-11-18)23-21-14-8-6-12-19(21)16-20-13-7-9-15-22(20)23/h3-16,24H,2,17H2,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate?
ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 413.47 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 102234773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).