ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate

C21H26N4O5 — CID 18595908

IUPACethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[C@@H](C)C(=O)N(CC(=O)OCc1ccccc1)c1ncccn1
InChIInChI=1S/C21H26N4O5/c1-4-29-20(28)16(3)24-15(2)19(27)25(21-22-11-8-12-23-21)13-18(26)30-14-17-9-6-5-7-10-17/h5-12,15-16,24H,4,13-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyVPDHGHOCTZAQOQ-HOTGVXAUSA-N
MW414.46 g/mol
LogP1.48
Rot. Bonds10

About ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate

ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate (PubChem CID 18595908) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate
PubChem CID18595908
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nameethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[C@@H](C)C(=O)N(CC(=O)OCc1ccccc1)c1ncccn1
InChIInChI=1S/C21H26N4O5/c1-4-29-20(28)16(3)24-15(2)19(27)25(21-22-11-8-12-23-21)13-18(26)30-14-17-9-6-5-7-10-17/h5-12,15-16,24H,4,13-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyVPDHGHOCTZAQOQ-HOTGVXAUSA-N
XLogP1.48
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
ethyl 2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 22956502
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-(2-oxo-2-phenylmethoxyethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 67875418
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate
CID 70464987
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate
CID 15614986
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate (CID 18595908) is ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate is CCOC(=O)[C@H](C)N[C@@H](C)C(=O)N(CC(=O)OCc1ccccc1)c1ncccn1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate?
The InChIKey is VPDHGHOCTZAQOQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-4-29-20(28)16(3)24-15(2)19(27)25(21-22-11-8-12-23-21)13-18(26)30-14-17-9-6-5-7-10-17/h5-12,15-16,24H,4,13-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate?
ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate has a molecular weight of 414.46 g/mol, XLogP of 1.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate is sourced from PubChem (CID 18595908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).