methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate

C24H25ClN4O5 — CID 67353470

IUPACmethyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)no1
InChIInChI=1S/C24H25ClN4O5/c1-14(2)21(23(31)33-4)29(3)22(30)20-13-19(28-34-20)15-9-11-16(12-10-15)26-24(32)27-18-8-6-5-7-17(18)25/h5-14,21H,1-4H3,(H2,26,27,32)/t21-/m0/s1
InChIKeyVDLNGAOOYPNMDK-NRFANRHFSA-N
MW484.94 g/mol
LogP4.91
Rot. Bonds7

About methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate

methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate (PubChem CID 67353470) has the molecular formula C24H25ClN4O5 and a molecular weight of 484.94 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate
PubChem CID67353470
Molecular FormulaC24H25ClN4O5
Molecular Weight484.94 g/mol
Exact Mass484.15
IUPAC Namemethyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)no1
InChIInChI=1S/C24H25ClN4O5/c1-14(2)21(23(31)33-4)29(3)22(30)20-13-19(28-34-20)15-9-11-16(12-10-15)26-24(32)27-18-8-6-5-7-17(18)25/h5-14,21H,1-4H3,(H2,26,27,32)/t21-/m0/s1
InChIKeyVDLNGAOOYPNMDK-NRFANRHFSA-N
XLogP4.91
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate
CID 67355460
methyl (2S)-2-[[3-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354878
methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354289
(2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid
CID 91398620
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
methyl 2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate
CID 91394008
methyl (2S)-2-[[3-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353335
methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52934823
methyl 3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67353498
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
N-(1-aminopropan-2-yl)-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide;hydrochloride
CID 119584563

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate (CID 67353470) is methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N(C)C(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)no1.
What is the InChIKey of methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate?
The InChIKey is VDLNGAOOYPNMDK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25ClN4O5/c1-14(2)21(23(31)33-4)29(3)22(30)20-13-19(28-34-20)15-9-11-16(12-10-15)26-24(32)27-18-8-6-5-7-17(18)25/h5-14,21H,1-4H3,(H2,26,27,32)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate?
methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate has a molecular weight of 484.94 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 67353470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).