(2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid

C21H21N3O5 — CID 7095025

IUPAC(2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O
InChIInChI=1S/C21H21N3O5/c1-13(20(27)28)22-18(25)17(12-14-8-4-3-5-9-14)24-19(26)15-10-6-7-11-16(15)23(2)21(24)29/h3-11,13,17H,12H2,1-2H3,(H,22,25)(H,27,28)/t13-,17-/m0/s1
InChIKeyODPBMWDKXMGNBP-GUYCJALGSA-N
MW395.42 g/mol
LogP1.07
Rot. Bonds6

About (2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 7095025) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
PubChem CID7095025
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O
InChIInChI=1S/C21H21N3O5/c1-13(20(27)28)22-18(25)17(12-14-8-4-3-5-9-14)24-19(26)15-10-6-7-11-16(15)23(2)21(24)29/h3-11,13,17H,12H2,1-2H3,(H,22,25)(H,27,28)/t13-,17-/m0/s1
InChIKeyODPBMWDKXMGNBP-GUYCJALGSA-N
XLogP1.07
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid (CID 7095025) is (2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is ODPBMWDKXMGNBP-GUYCJALGSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(20(27)28)22-18(25)17(12-14-8-4-3-5-9-14)24-19(26)15-10-6-7-11-16(15)23(2)21(24)29/h3-11,13,17H,12H2,1-2H3,(H,22,25)(H,27,28)/t13-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 395.42 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 7095025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).