[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C23H25N3O4 — CID 135817011

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H25N3O4/c1-3-15(2)16-8-10-17(11-9-16)24-21(27)14-30-22(28)13-12-20-25-19-7-5-4-6-18(19)23(29)26-20/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)(H,25,26,29)/t15-/m0/s1
InChIKeyQHKRUYDFCXKLRW-HNNXBMFYSA-N
MW407.47 g/mol
LogP3.55
Rot. Bonds8

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135817011) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135817011
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H25N3O4/c1-3-15(2)16-8-10-17(11-9-16)24-21(27)14-30-22(28)13-12-20-25-19-7-5-4-6-18(19)23(29)26-20/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)(H,25,26,29)/t15-/m0/s1
InChIKeyQHKRUYDFCXKLRW-HNNXBMFYSA-N
XLogP3.55
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate with MolForge

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Related Compounds

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831597
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831596
(2-anilino-2-oxoethyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782994
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135797631
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135562074
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831890
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782984
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831848
[2-(3-bromoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135510202
N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135872878
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135452342
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135560856

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135817011) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC[C@H](C)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is QHKRUYDFCXKLRW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-15(2)16-8-10-17(11-9-16)24-21(27)14-30-22(28)13-12-20-25-19-7-5-4-6-18(19)23(29)26-20/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)(H,25,26,29)/t15-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 407.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135817011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).