2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid

C12H14ClNO4 — CID 55232202

IUPAC2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(C=O)C(C(=O)O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4/c1-7(2)14(6-15)11(12(17)18)8-3-4-10(16)9(13)5-8/h3-7,11,16H,1-2H3,(H,17,18)
InChIKeyBJHPJUAZDWRCSN-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.04
Rot. Bonds5

About 2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid

2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid (PubChem CID 55232202) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid
PubChem CID55232202
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(C=O)C(C(=O)O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4/c1-7(2)14(6-15)11(12(17)18)8-3-4-10(16)9(13)5-8/h3-7,11,16H,1-2H3,(H,17,18)
InChIKeyBJHPJUAZDWRCSN-UHFFFAOYSA-N
XLogP2.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid
CID 55234208
2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid
CID 63702483
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
2-chloro-4-(1-sulfanylethyl)phenol
CID 137430767
2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one
CID 90106601
2-[formyl(propan-2-yl)amino]-2-(5-methylthiophen-2-yl)acetic acid
CID 63705097
2-(2-bromophenyl)-2-[formyl(propan-2-yl)amino]acetic acid
CID 63701963
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-chlorophenol
CID 131030201
methyl 3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-2-methylpropanoate
CID 62394188
2-(3-chloro-4-fluorophenyl)-2-(diethylamino)acetic acid
CID 81154831
2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid
CID 81146137

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid (CID 55232202) is 2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid is CC(C)N(C=O)C(C(=O)O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
The InChIKey is BJHPJUAZDWRCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(2)14(6-15)11(12(17)18)8-3-4-10(16)9(13)5-8/h3-7,11,16H,1-2H3,(H,17,18).
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid has a molecular weight of 271.70 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 55232202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).