[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C18H19ClN2O3 — CID 8606825

IUPAC[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-12(13-5-3-2-4-6-13)24-17(22)11-16(21-18(20)23)14-7-9-15(19)10-8-14/h2-10,12,16H,11H2,1H3,(H3,20,21,23)/t12-,16+/m0/s1
InChIKeyYHGKJUMFTSWJSS-BLLLJJGKSA-N
MW346.81 g/mol
LogP3.74
Rot. Bonds6

About [(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8606825) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8606825
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-12(13-5-3-2-4-6-13)24-17(22)11-16(21-18(20)23)14-7-9-15(19)10-8-14/h2-10,12,16H,11H2,1H3,(H3,20,21,23)/t12-,16+/m0/s1
InChIKeyYHGKJUMFTSWJSS-BLLLJJGKSA-N
XLogP3.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727377
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727553
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727558
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727517
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608232
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607795
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727439

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8606825) is [(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is C[C@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is YHGKJUMFTSWJSS-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(13-5-3-2-4-6-13)24-17(22)11-16(21-18(20)23)14-7-9-15(19)10-8-14/h2-10,12,16H,11H2,1H3,(H3,20,21,23)/t12-,16+/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 346.81 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8606825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).