ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

C25H25FN4O7 — CID 15289092

IUPACethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESCCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C25H25FN4O7/c1-2-36-23(33)20(30-14-18(26)21(31)29-24(30)34)28-22(32)19(13-16-9-5-3-6-10-16)27-25(35)37-15-17-11-7-4-8-12-17/h3-12,14,19-20H,2,13,15H2,1H3,(H,27,35)(H,28,32)(H,29,31,34)/t19-,20?/m0/s1
InChIKeyPXSBKVQKCJWIEL-XJDOXCRVSA-N
MW512.49 g/mol
LogP1.39
Rot. Bonds10

About ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (PubChem CID 15289092) has the molecular formula C25H25FN4O7 and a molecular weight of 512.49 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
PubChem CID15289092
Molecular FormulaC25H25FN4O7
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC Nameethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESCCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C25H25FN4O7/c1-2-36-23(33)20(30-14-18(26)21(31)29-24(30)34)28-22(32)19(13-16-9-5-3-6-10-16)27-25(35)37-15-17-11-7-4-8-12-17/h3-12,14,19-20H,2,13,15H2,1H3,(H,27,35)(H,28,32)(H,29,31,34)/t19-,20?/m0/s1
InChIKeyPXSBKVQKCJWIEL-XJDOXCRVSA-N
XLogP1.39
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (CID 15289092) is ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is CCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The InChIKey is PXSBKVQKCJWIEL-XJDOXCRVSA-N. The full InChI is InChI=1S/C25H25FN4O7/c1-2-36-23(33)20(30-14-18(26)21(31)29-24(30)34)28-22(32)19(13-16-9-5-3-6-10-16)27-25(35)37-15-17-11-7-4-8-12-17/h3-12,14,19-20H,2,13,15H2,1H3,(H,27,35)(H,28,32)(H,29,31,34)/t19-,20?/m0/s1.
What are the key properties of ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate has a molecular weight of 512.49 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is sourced from PubChem (CID 15289092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).