(5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C20H18ClN3O4 — CID 8807605

IUPAC(5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCc1cc(-c2ccccc2)on1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O4/c21-15-8-6-13(7-9-15)17(23-20(22)26)11-19(25)27-12-16-10-18(28-24-16)14-4-2-1-3-5-14/h1-10,17H,11-12H2,(H3,22,23,26)/t17-/m0/s1
InChIKeyLKRVGRDXHNVIGO-KRWDZBQOSA-N
MW399.83 g/mol
LogP3.84
Rot. Bonds7

About (5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

(5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8807605) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is (5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8807605
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name(5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCc1cc(-c2ccccc2)on1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O4/c21-15-8-6-13(7-9-15)17(23-20(22)26)11-19(25)27-12-16-10-18(28-24-16)14-4-2-1-3-5-14/h1-10,17H,11-12H2,(H3,22,23,26)/t17-/m0/s1
InChIKeyLKRVGRDXHNVIGO-KRWDZBQOSA-N
XLogP3.84
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8849047
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8849048
(5-phenyl-1,2-oxazol-3-yl)methyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55399477
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
(3-phenyl-1,2-oxazol-5-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55479074
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 24648260
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate
CID 16869606
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807602
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8807605) is (5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is NC(=O)N[C@@H](CC(=O)OCc1cc(-c2ccccc2)on1)c1ccc(Cl)cc1.
What is the InChIKey of (5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is LKRVGRDXHNVIGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-15-8-6-13(7-9-15)17(23-20(22)26)11-19(25)27-12-16-10-18(28-24-16)14-4-2-1-3-5-14/h1-10,17H,11-12H2,(H3,22,23,26)/t17-/m0/s1.
What are the key properties of (5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
(5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 399.83 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8807605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).