1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H21Cl2NO4 — CID 154809611

IUPAC1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)O.Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H15NO4.C7H6Cl2/c1-5(6(10)11)9-7(12)13-8(2,3)4;1-5-2-6(8)4-7(9)3-5/h5H,1-4H3,(H,9,12)(H,10,11);2-4H,1H3
InChIKeyFRLIDKCHQFLFAE-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.29
Rot. Bonds2

About 1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 154809611) has the molecular formula C15H21Cl2NO4 and a molecular weight of 350.24 g/mol. Its IUPAC name is 1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID154809611
Molecular FormulaC15H21Cl2NO4
Molecular Weight350.24 g/mol
Exact Mass349.08
IUPAC Name1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)O.Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H15NO4.C7H6Cl2/c1-5(6(10)11)9-7(12)13-8(2,3)4;1-5-2-6(8)4-7(9)3-5/h5H,1-4H3,(H,9,12)(H,10,11);2-4H,1H3
InChIKeyFRLIDKCHQFLFAE-UHFFFAOYSA-N
XLogP4.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142317169
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;pyridine
CID 175326422
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
CID 10241746
1-hydroxypyrrolidine-2,5-dione;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67713087
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170880720
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 154809611) is 1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(NC(=O)OC(C)(C)C)C(=O)O.Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FRLIDKCHQFLFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4.C7H6Cl2/c1-5(6(10)11)9-7(12)13-8(2,3)4;1-5-2-6(8)4-7(9)3-5/h5H,1-4H3,(H,9,12)(H,10,11);2-4H,1H3.
What are the key properties of 1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 350.24 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 154809611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).