(2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid

C13H14Cl3NO5 — CID 169081160

IUPAC(2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
SMILESCOc1ccc([C@](C)(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O)cc1
InChIInChI=1S/C13H14Cl3NO5/c1-12(10(18)19,8-3-5-9(21-2)6-4-8)17-11(20)22-7-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyPQKNCLGKFIVQQV-LBPRGKRZSA-N
MW370.62 g/mol
LogP3.09
Rot. Bonds5

About (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid

(2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid (PubChem CID 169081160) has the molecular formula C13H14Cl3NO5 and a molecular weight of 370.62 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
PubChem CID169081160
Molecular FormulaC13H14Cl3NO5
Molecular Weight370.62 g/mol
Exact Mass368.99
IUPAC Name(2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
SMILESCOc1ccc([C@](C)(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O)cc1
InChIInChI=1S/C13H14Cl3NO5/c1-12(10(18)19,8-3-5-9(21-2)6-4-8)17-11(20)22-7-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyPQKNCLGKFIVQQV-LBPRGKRZSA-N
XLogP3.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)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)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid
CID 114990603
2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043
2-acetamido-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 63702147
2-[2-(diethylamino)ethylamino]-2-(4-methoxyphenyl)propanoic acid
CID 60994370
2-(phenoxycarbonylamino)-2-phenylpropanoic acid
CID 62489572
2-(ethylamino)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 43753875
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 127263628
2-(4-methoxyphenyl)-2-(2-methylanilino)propanoic acid
CID 60990825
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
2-fluoro-3-hydroxy-2-(4-methoxyphenyl)propanoic acid
CID 178069043
2-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanamide
CID 54892605

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid (CID 169081160) is (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid is COc1ccc([C@](C)(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
The InChIKey is PQKNCLGKFIVQQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14Cl3NO5/c1-12(10(18)19,8-3-5-9(21-2)6-4-8)17-11(20)22-7-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid?
(2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid has a molecular weight of 370.62 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 169081160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).