2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid

C14H16Cl3NO4 — CID 170880720

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Cl)cc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C14H16Cl3NO4/c1-14(2,3)22-13(21)18-10(12(19)20)5-7-4-8(15)6-9(16)11(7)17/h4,6,10H,5H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyXAAMOBJHOPSPSP-UHFFFAOYSA-N
MW368.64 g/mol
LogP4.17
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid (PubChem CID 170880720) has the molecular formula C14H16Cl3NO4 and a molecular weight of 368.64 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
PubChem CID170880720
Molecular FormulaC14H16Cl3NO4
Molecular Weight368.64 g/mol
Exact Mass367.01
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Cl)cc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C14H16Cl3NO4/c1-14(2,3)22-13(21)18-10(12(19)20)5-7-4-8(15)6-9(16)11(7)17/h4,6,10H,5H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyXAAMOBJHOPSPSP-UHFFFAOYSA-N
XLogP4.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
3-(6,8-dichloro-4-oxochromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880363
(2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543645
3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142317169
3-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881306
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880346
3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881274
(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168737477

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid (CID 170880720) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(Cl)cc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid?
The InChIKey is XAAMOBJHOPSPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO4/c1-14(2,3)22-13(21)18-10(12(19)20)5-7-4-8(15)6-9(16)11(7)17/h4,6,10H,5H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid has a molecular weight of 368.64 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid is sourced from PubChem (CID 170880720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).