(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate

C17H20N3O6- — CID 7068675

IUPAC(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate
SMILESCC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)[O-])n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H21N3O6/c1-9(2)7-13(14(22)18-12(8-21)16(24)25)20-15(23)10-5-3-4-6-11(10)19-17(20)26/h3-6,9,12-13,21H,7-8H2,1-2H3,(H,18,22)(H,19,26)(H,24,25)/p-1/t12-,13-/m0/s1
InChIKeyUFMQCVMIWHRLSA-STQMWFEESA-M
MW362.36 g/mol
LogP-1.50
Rot. Bonds7

About (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate

(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate (PubChem CID 7068675) has the molecular formula C17H20N3O6- and a molecular weight of 362.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate
PubChem CID7068675
Molecular FormulaC17H20N3O6-
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate
SMILESCC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)[O-])n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H21N3O6/c1-9(2)7-13(14(22)18-12(8-21)16(24)25)20-15(23)10-5-3-4-6-11(10)19-17(20)26/h3-6,9,12-13,21H,7-8H2,1-2H3,(H,18,22)(H,19,26)(H,24,25)/p-1/t12-,13-/m0/s1
InChIKeyUFMQCVMIWHRLSA-STQMWFEESA-M
XLogP-1.50
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
CID 6851381
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 6573216
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate
CID 6574489
(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 125430947
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid
CID 4836848
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoic acid
CID 6851373
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 162909342
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate
CID 68726339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate (CID 7068675) is (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate is CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)[O-])n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate?
The InChIKey is UFMQCVMIWHRLSA-STQMWFEESA-M. The full InChI is InChI=1S/C17H21N3O6/c1-9(2)7-13(14(22)18-12(8-21)16(24)25)20-15(23)10-5-3-4-6-11(10)19-17(20)26/h3-6,9,12-13,21H,7-8H2,1-2H3,(H,18,22)(H,19,26)(H,24,25)/p-1/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate?
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate has a molecular weight of 362.36 g/mol, XLogP of -1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 7068675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).