2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid

C21H21ClN2O6 — CID 88710478

IUPAC2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid
SMILESCC(=O)NC(NC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C21H21ClN2O6/c1-12(25)23-18(19(27)28)24-20(29)21(2,3)30-16-10-6-14(7-11-16)17(26)13-4-8-15(22)9-5-13/h4-11,18H,1-3H3,(H,23,25)(H,24,29)(H,27,28)
InChIKeyFEJYQRZGQQGJAD-UHFFFAOYSA-N
MW432.86 g/mol
LogP2.39
Rot. Bonds8

About 2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid

2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid (PubChem CID 88710478) has the molecular formula C21H21ClN2O6 and a molecular weight of 432.86 g/mol. Its IUPAC name is 2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid
PubChem CID88710478
Molecular FormulaC21H21ClN2O6
Molecular Weight432.86 g/mol
Exact Mass432.11
IUPAC Name2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid
SMILESCC(=O)NC(NC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C21H21ClN2O6/c1-12(25)23-18(19(27)28)24-20(29)21(2,3)30-16-10-6-14(7-11-16)17(26)13-4-8-15(22)9-5-13/h4-11,18H,1-3H3,(H,23,25)(H,24,29)(H,27,28)
InChIKeyFEJYQRZGQQGJAD-UHFFFAOYSA-N
XLogP2.39
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 137469838
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
(2R)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]pentanoic acid
CID 107562859
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
2-[4-(4-chlorobenzoyl)phenoxy]-N-(5-chloro-2-hydroxyphenyl)-2-methylpropanamide
CID 154646082
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
2-[4-(4-chlorobenzoyl)phenoxy]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 71499301
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 154646142
N'-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]-2-hydroxybenzohydrazide
CID 154646166
2-(4-chlorophenoxy)-N-methoxy-2-methylpropanamide
CID 51279285
methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 123781162

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid?
The IUPAC name of 2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid (CID 88710478) is 2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid is CC(=O)NC(NC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid?
The InChIKey is FEJYQRZGQQGJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6/c1-12(25)23-18(19(27)28)24-20(29)21(2,3)30-16-10-6-14(7-11-16)17(26)13-4-8-15(22)9-5-13/h4-11,18H,1-3H3,(H,23,25)(H,24,29)(H,27,28).
What are the key properties of 2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid?
2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid has a molecular weight of 432.86 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid is sourced from PubChem (CID 88710478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).