(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C18H25BrClNO4 — CID 68745941

IUPAC(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCC[C@@](CCc1ccc(Br)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H25BrClNO4/c1-5-9-18(15(22)23,21-16(24)25-17(2,3)4)10-8-12-6-7-13(19)11-14(12)20/h6-7,11H,5,8-10H2,1-4H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeyXOORYLUPGKKVNI-SFHVURJKSA-N
MW434.76 g/mol
LogP5.18
Rot. Bonds7

About (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 68745941) has the molecular formula C18H25BrClNO4 and a molecular weight of 434.76 g/mol. Its IUPAC name is (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID68745941
Molecular FormulaC18H25BrClNO4
Molecular Weight434.76 g/mol
Exact Mass433.07
IUPAC Name(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCC[C@@](CCc1ccc(Br)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H25BrClNO4/c1-5-9-18(15(22)23,21-16(24)25-17(2,3)4)10-8-12-6-7-13(19)11-14(12)20/h6-7,11H,5,8-10H2,1-4H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeyXOORYLUPGKKVNI-SFHVURJKSA-N
XLogP5.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.76
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67286977
diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 46202880
tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
CID 67287255
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium
CID 163455342
(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
(2S)-5-(4-chlorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 173074580
3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 113471098
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367
5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid
CID 68588142
tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate
CID 88547626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 68745941) is (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CCC[C@@](CCc1ccc(Br)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is XOORYLUPGKKVNI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25BrClNO4/c1-5-9-18(15(22)23,21-16(24)25-17(2,3)4)10-8-12-6-7-13(19)11-14(12)20/h6-7,11H,5,8-10H2,1-4H3,(H,21,24)(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 434.76 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 68745941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).