chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate

C27H23Cl2N3O5 — CID 10239636

IUPACchloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)C(=O)OCCl
InChIInChI=1S/C27H23Cl2N3O5/c1-16-6-5-8-20(29)23(16)24(33)30-21(26(35)37-15-28)14-17-10-12-18(13-11-17)32-25(34)19-7-3-4-9-22(19)31(2)27(32)36/h3-13,21H,14-15H2,1-2H3,(H,30,33)/t21-/m0/s1
InChIKeyXCMVQAPSCUYQRA-NRFANRHFSA-N
MW540.40 g/mol
LogP3.73
Rot. Bonds7

About chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate

chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate (PubChem CID 10239636) has the molecular formula C27H23Cl2N3O5 and a molecular weight of 540.40 g/mol. Its IUPAC name is chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate.

Molecular Properties

Compound Namechloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
PubChem CID10239636
Molecular FormulaC27H23Cl2N3O5
Molecular Weight540.40 g/mol
Exact Mass539.10
IUPAC Namechloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)C(=O)OCCl
InChIInChI=1S/C27H23Cl2N3O5/c1-16-6-5-8-20(29)23(16)24(33)30-21(26(35)37-15-28)14-17-10-12-18(13-11-17)32-25(34)19-7-3-4-9-22(19)31(2)27(32)36/h3-13,21H,14-15H2,1-2H3,(H,30,33)/t21-/m0/s1
InChIKeyXCMVQAPSCUYQRA-NRFANRHFSA-N
XLogP3.73
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
CID 10218084
propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate
CID 143067432
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxobenzo[g]quinazolin-3-yl)phenyl]propanoic acid
CID 59679406
[3-chloro-2-[[(2S)-3-[4-(6-hydroxy-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]chloranium
CID 143067371
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid
CID 59679381
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 69200433
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 174152858
3-[4-[7-(ethylaminomethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]-2-[(2-hydroxy-6-methylbenzoyl)amino]propanoic acid
CID 143067421
[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 10153490
propan-2-yl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-7-(propylaminomethyl)quinazolin-3-yl]phenyl]propanoate
CID 154544388
ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
CID 10300478
propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
CID 59679376

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate?
The IUPAC name of chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate (CID 10239636) is chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate.
What is the SMILES notation for chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate?
The canonical SMILES for chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate is Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)C(=O)OCCl.
What is the InChIKey of chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate?
The InChIKey is XCMVQAPSCUYQRA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5/c1-16-6-5-8-20(29)23(16)24(33)30-21(26(35)37-15-28)14-17-10-12-18(13-11-17)32-25(34)19-7-3-4-9-22(19)31(2)27(32)36/h3-13,21H,14-15H2,1-2H3,(H,30,33)/t21-/m0/s1.
What are the key properties of chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate?
chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate has a molecular weight of 540.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate is sourced from PubChem (CID 10239636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).