(2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid

C11H10Cl3NO4 — CID 167971023

IUPAC(2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid
SMILESO=C(O)C[C@@H](NCc1cc(Cl)cc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C11H10Cl3NO4/c12-6-1-5(10(14)7(13)2-6)4-15-8(11(18)19)3-9(16)17/h1-2,8,15H,3-4H2,(H,16,17)(H,18,19)/t8-/m1/s1
InChIKeyKMGSOYAUINWSAI-MRVPVSSYSA-N
MW326.56 g/mol
LogP2.66
Rot. Bonds6

About (2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid

(2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid (PubChem CID 167971023) has the molecular formula C11H10Cl3NO4 and a molecular weight of 326.56 g/mol. Its IUPAC name is (2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid
PubChem CID167971023
Molecular FormulaC11H10Cl3NO4
Molecular Weight326.56 g/mol
Exact Mass324.97
IUPAC Name(2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid
SMILESO=C(O)C[C@@H](NCc1cc(Cl)cc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C11H10Cl3NO4/c12-6-1-5(10(14)7(13)2-6)4-15-8(11(18)19)3-9(16)17/h1-2,8,15H,3-4H2,(H,16,17)(H,18,19)/t8-/m1/s1
InChIKeyKMGSOYAUINWSAI-MRVPVSSYSA-N
XLogP2.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.56
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid
CID 167805745
(2S)-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanedioic acid
CID 112733165
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170880720
2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid
CID 82364517
2-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304
2-(3,5-dichloro-2-hydroxyphenyl)acetic acid
CID 70463293
2-[(4-hydroxyphenyl)methylamino]butanedioic acid
CID 82364273
(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
CID 61142148
(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]butanedioic acid
CID 154863455
2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
CID 140569269

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid?
The IUPAC name of (2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid (CID 167971023) is (2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid is O=C(O)C[C@@H](NCc1cc(Cl)cc(Cl)c1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid?
The InChIKey is KMGSOYAUINWSAI-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10Cl3NO4/c12-6-1-5(10(14)7(13)2-6)4-15-8(11(18)19)3-9(16)17/h1-2,8,15H,3-4H2,(H,16,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid?
(2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid has a molecular weight of 326.56 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid is sourced from PubChem (CID 167971023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).