[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C19H26ClN3O4 — CID 8727652

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@H](OC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C19H26ClN3O4/c1-13(18(25)23-10-4-2-3-5-11-23)27-17(24)12-16(22-19(21)26)14-6-8-15(20)9-7-14/h6-9,13,16H,2-5,10-12H2,1H3,(H3,21,22,26)/t13-,16-/m0/s1
InChIKeyLYXJNTKXMGBBAX-BBRMVZONSA-N
MW395.89 g/mol
LogP2.77
Rot. Bonds6

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8727652) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8727652
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@H](OC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C19H26ClN3O4/c1-13(18(25)23-10-4-2-3-5-11-23)27-17(24)12-16(22-19(21)26)14-6-8-15(20)9-7-14/h6-9,13,16H,2-5,10-12H2,1H3,(H3,21,22,26)/t13-,16-/m0/s1
InChIKeyLYXJNTKXMGBBAX-BBRMVZONSA-N
XLogP2.77
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607880
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727401
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607852
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608232
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727558
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727553
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727517
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727439
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607943
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608372
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8727652) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is C[C@H](OC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)N1CCCCCC1.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is LYXJNTKXMGBBAX-BBRMVZONSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-13(18(25)23-10-4-2-3-5-11-23)27-17(24)12-16(22-19(21)26)14-6-8-15(20)9-7-14/h6-9,13,16H,2-5,10-12H2,1H3,(H3,21,22,26)/t13-,16-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 395.89 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8727652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).