(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid

C8H12Cl3NO4 — CID 119092788

IUPAC(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)OC(Cl)(Cl)CCl)C(=O)O
InChIInChI=1S/C8H12Cl3NO4/c1-4(2)5(6(13)14)12-7(15)16-8(10,11)3-9/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyAILVFNBGUNGYBF-YFKPBYRVSA-N
MW292.55 g/mol
LogP2.19
Rot. Bonds5

About (2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid

(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid (PubChem CID 119092788) has the molecular formula C8H12Cl3NO4 and a molecular weight of 292.55 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid
PubChem CID119092788
Molecular FormulaC8H12Cl3NO4
Molecular Weight292.55 g/mol
Exact Mass290.98
IUPAC Name(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)OC(Cl)(Cl)CCl)C(=O)O
InChIInChI=1S/C8H12Cl3NO4/c1-4(2)5(6(13)14)12-7(15)16-8(10,11)3-9/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyAILVFNBGUNGYBF-YFKPBYRVSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,1,2-trichloroethyl N-methylcarbamate
CID 173025511
(2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 154464501
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid
CID 54083771
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid
CID 169440059
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid
CID 108864378
(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid
CID 131878927
3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid
CID 90859610

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid (CID 119092788) is (2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid is CC(C)[C@H](NC(=O)OC(Cl)(Cl)CCl)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid?
The InChIKey is AILVFNBGUNGYBF-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12Cl3NO4/c1-4(2)5(6(13)14)12-7(15)16-8(10,11)3-9/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid?
(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid has a molecular weight of 292.55 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 119092788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).