4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C11H18Cl3NO4 — CID 139035177

IUPAC4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C11H18Cl3NO4/c1-6(2)5-7(8(16)17)15-9(18)19-10(3,4)11(12,13)14/h6-7H,5H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyLMPYDSRXIGDZAB-UHFFFAOYSA-N
MW334.63 g/mol
LogP3.36
Rot. Bonds5

About 4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 139035177) has the molecular formula C11H18Cl3NO4 and a molecular weight of 334.63 g/mol. Its IUPAC name is 4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID139035177
Molecular FormulaC11H18Cl3NO4
Molecular Weight334.63 g/mol
Exact Mass333.03
IUPAC Name4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C11H18Cl3NO4/c1-6(2)5-7(8(16)17)15-9(18)19-10(3,4)11(12,13)14/h6-7H,5H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyLMPYDSRXIGDZAB-UHFFFAOYSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.63
LogP ≤ 53.36
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

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
(2S)-5,5,5-trideuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 71308985
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174666791
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
CID 71395825
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 139035177) is 4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)CC(NC(=O)OC(C)(C)C(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is LMPYDSRXIGDZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl3NO4/c1-6(2)5-7(8(16)17)15-9(18)19-10(3,4)11(12,13)14/h6-7H,5H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 334.63 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 139035177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).