(2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid

C16H12F2N2O4 — CID 71450916

IUPAC(2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)Nc1ccc2oc3cc(F)c(F)cc3c2c1)C(=O)O
InChIInChI=1S/C16H12F2N2O4/c17-10-4-9-8-3-7(20-15(21)6-12(19)16(22)23)1-2-13(8)24-14(9)5-11(10)18/h1-5,12H,6,19H2,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyZWSCZNCTZIFFBX-LBPRGKRZSA-N
MW334.28 g/mol
LogP2.60
Rot. Bonds4

About (2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid

(2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid (PubChem CID 71450916) has the molecular formula C16H12F2N2O4 and a molecular weight of 334.28 g/mol. Its IUPAC name is (2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid
PubChem CID71450916
Molecular FormulaC16H12F2N2O4
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Name(2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)Nc1ccc2oc3cc(F)c(F)cc3c2c1)C(=O)O
InChIInChI=1S/C16H12F2N2O4/c17-10-4-9-8-3-7(20-15(21)6-12(19)16(22)23)1-2-13(8)24-14(9)5-11(10)18/h1-5,12H,6,19H2,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyZWSCZNCTZIFFBX-LBPRGKRZSA-N
XLogP2.60
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[3-(2-benzamidoethyl)-1-benzofuran-5-yl]carbamate
CID 17956992
Methyl 3-(2-isobutyramidoethyl)benzofuran-5-ylcarbamate
CID 17957007
methyl N-[3-(2-acetamidoethyl)-1-benzofuran-5-yl]carbamate
CID 18174981
N-(6,7,8,9-Tetrahydro-dibenzofuran-2-yl)-succinamic acid methyl ester
CID 6485557
4-(Dibenzo[b,d]furan-3-ylamino)-4-oxobutanoic acid
CID 2839116
Methyl 3-(2-but-3-enamidoethyl)benzofuran-5-ylcarbamate
CID 44593610
N-(2-(5-Trifluoroacetamido-benzo[b]furan-3-yl)ethyl)-acetamide
CID 18175057
Acetamide, N-2-dibenzofuranyl-
CID 603364
N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)dodecanamide
CID 118730982
2-[5-Acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561163
(R)-2-(2-((7-(3-(aminomethyl)phenyl)benzofuran-5-yl)carbamoyl)pyrrolidin-1-yl)acetic Acid
CID 139576145
3-Methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid
CID 168654812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid (CID 71450916) is (2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid is N[C@@H](CC(=O)Nc1ccc2oc3cc(F)c(F)cc3c2c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is ZWSCZNCTZIFFBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H12F2N2O4/c17-10-4-9-8-3-7(20-15(21)6-12(19)16(22)23)1-2-13(8)24-14(9)5-11(10)18/h1-5,12H,6,19H2,(H,20,21)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid?
(2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 334.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(7,8-difluorodibenzofuran-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 71450916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).