ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate

C15H16Cl2N4O5 — CID 67717953

IUPACethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate
SMILESCCOC(=O)[C@@H](N)CNC(=O)Cn1c(=O)[nH]c(=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C15H16Cl2N4O5/c1-2-26-14(24)9(18)5-19-11(22)6-21-10-4-7(16)3-8(17)12(10)13(23)20-15(21)25/h3-4,9H,2,5-6,18H2,1H3,(H,19,22)(H,20,23,25)/t9-/m0/s1
InChIKeySGPXNDGHKPWKDP-VIFPVBQESA-N
MW403.22 g/mol
LogP0.00
Rot. Bonds6

About ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate

ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate (PubChem CID 67717953) has the molecular formula C15H16Cl2N4O5 and a molecular weight of 403.22 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate
PubChem CID67717953
Molecular FormulaC15H16Cl2N4O5
Molecular Weight403.22 g/mol
Exact Mass402.05
IUPAC Nameethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate
SMILESCCOC(=O)[C@@H](N)CNC(=O)Cn1c(=O)[nH]c(=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C15H16Cl2N4O5/c1-2-26-14(24)9(18)5-19-11(22)6-21-10-4-7(16)3-8(17)12(10)13(23)20-15(21)25/h3-4,9H,2,5-6,18H2,1H3,(H,19,22)(H,20,23,25)/t9-/m0/s1
InChIKeySGPXNDGHKPWKDP-VIFPVBQESA-N
XLogP0.00
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate (CID 67717953) is ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate is CCOC(=O)[C@@H](N)CNC(=O)Cn1c(=O)[nH]c(=O)c2c(Cl)cc(Cl)cc21.
What is the InChIKey of ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate?
The InChIKey is SGPXNDGHKPWKDP-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16Cl2N4O5/c1-2-26-14(24)9(18)5-19-11(22)6-21-10-4-7(16)3-8(17)12(10)13(23)20-15(21)25/h3-4,9H,2,5-6,18H2,1H3,(H,19,22)(H,20,23,25)/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate?
ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate has a molecular weight of 403.22 g/mol, XLogP of 0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[[2-(5,7-dichloro-2,4-dioxoquinazolin-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 67717953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).