(2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid

C23H31N5O5 — CID 143397292

IUPAC(2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid
SMILESCOC(=O)CCC(=O)N1CCN(Cc2nc(N[C@H](C(=O)O)C(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C23H31N5O5/c1-15(2)21(23(31)32)26-22-16-6-4-5-7-17(16)24-18(25-22)14-27-10-12-28(13-11-27)19(29)8-9-20(30)33-3/h4-7,15,21H,8-14H2,1-3H3,(H,31,32)(H,24,25,26)/t21-/m0/s1
InChIKeyRMYZQTLUQDOSJH-NRFANRHFSA-N
MW457.53 g/mol
LogP1.75
Rot. Bonds9

About (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid (PubChem CID 143397292) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid
PubChem CID143397292
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name(2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid
SMILESCOC(=O)CCC(=O)N1CCN(Cc2nc(N[C@H](C(=O)O)C(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C23H31N5O5/c1-15(2)21(23(31)32)26-22-16-6-4-5-7-17(16)24-18(25-22)14-27-10-12-28(13-11-27)19(29)8-9-20(30)33-3/h4-7,15,21H,8-14H2,1-3H3,(H,31,32)(H,24,25,26)/t21-/m0/s1
InChIKeyRMYZQTLUQDOSJH-NRFANRHFSA-N
XLogP1.75
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-[[4-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809190
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809385
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809285
methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809131
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 90978264
methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809267
methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809476
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808957
methyl (2S)-2-[[2-[(4-cyclopentylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809097
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid (CID 143397292) is (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid is COC(=O)CCC(=O)N1CCN(Cc2nc(N[C@H](C(=O)O)C(C)C)c3ccccc3n2)CC1.
What is the InChIKey of (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid?
The InChIKey is RMYZQTLUQDOSJH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-15(2)21(23(31)32)26-22-16-6-4-5-7-17(16)24-18(25-22)14-27-10-12-28(13-11-27)19(29)8-9-20(30)33-3/h4-7,15,21H,8-14H2,1-3H3,(H,31,32)(H,24,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid has a molecular weight of 457.53 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-(4-methoxy-4-oxobutanoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 143397292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).