(2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid

C18H17Cl2N3O4 — CID 70351453

IUPAC(2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C18H17Cl2N3O4/c19-11-5-3-6-12(20)17(11)23-13-7-2-1-4-10(13)8-16(25)22-14(18(26)27)9-15(21)24/h1-7,14,23H,8-9H2,(H2,21,24)(H,22,25)(H,26,27)/t14-/m0/s1
InChIKeyQLHDCTAGRQCZNM-AWEZNQCLSA-N
MW410.26 g/mol
LogP2.72
Rot. Bonds8

About (2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 70351453) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is (2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid
PubChem CID70351453
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC Name(2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C18H17Cl2N3O4/c19-11-5-3-6-12(20)17(11)23-13-7-2-1-4-10(13)8-16(25)22-14(18(26)27)9-15(21)24/h1-7,14,23H,8-9H2,(H2,21,24)(H,22,25)(H,26,27)/t14-/m0/s1
InChIKeyQLHDCTAGRQCZNM-AWEZNQCLSA-N
XLogP2.72
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
CID 61142148
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
4-aminobutanamide;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 70446369
2-[2-(2,6-dichloroanilino)phenyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide
CID 22824884
4-amino-2-[[2-(2-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 43216762
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
N-(4-chlorophenyl)-2-[2-(2,6-dichloroanilino)phenyl]acetamide
CID 23764468
2,2-dideuterio-2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CID 10661763
4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 66252939
4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid
CID 43240166

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid (CID 70351453) is (2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is QLHDCTAGRQCZNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c19-11-5-3-6-12(20)17(11)23-13-7-2-1-4-10(13)8-16(25)22-14(18(26)27)9-15(21)24/h1-7,14,23H,8-9H2,(H2,21,24)(H,22,25)(H,26,27)/t14-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 410.26 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70351453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).