2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid

C14H18ClFN2O3 — CID 60834067

IUPAC2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)CC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H18ClFN2O3/c1-3-9(2)18(8-14(20)21)7-13(19)17-12-5-4-10(15)6-11(12)16/h4-6,9H,3,7-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNLMXZJYNNOCEJJ-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.60
Rot. Bonds7

About 2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid

2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid (PubChem CID 60834067) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid
PubChem CID60834067
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)CC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H18ClFN2O3/c1-3-9(2)18(8-14(20)21)7-13(19)17-12-5-4-10(15)6-11(12)16/h4-6,9H,3,7-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNLMXZJYNNOCEJJ-UHFFFAOYSA-N
XLogP2.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 62638871
2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60834710
2-[butan-2-yl-[2-(4-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 60832948
2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid
CID 60839471
2-[carboxymethyl-[(4-chloro-2-fluorophenyl)carbamoyl]amino]acetic acid
CID 63645802
N-(4-chloro-2-fluorophenyl)-4-hydroxypentanamide
CID 79191552
2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
CID 43656888
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
N-(4-chloro-2-fluorophenyl)-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl-propan-2-ylamino]acetamide
CID 124757415
(3S)-N-(4-chloro-2-fluorophenyl)-3-phenylbutanamide
CID 7774548
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(2R)-2-hydroxypropyl]azanium
CID 2455215

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid (CID 60834067) is 2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid is CCC(C)N(CC(=O)O)CC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid?
The InChIKey is NLMXZJYNNOCEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-3-9(2)18(8-14(20)21)7-13(19)17-12-5-4-10(15)6-11(12)16/h4-6,9H,3,7-8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid?
2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid has a molecular weight of 316.76 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 60834067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).