(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid

C23H26ClN3O7 — CID 90475753

IUPAC(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid
SMILESCC(C)[C@H](N)C(=O)NC(=O)CN(C)c1ccc(Cl)cc1C(=O)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C21H24ClN3O3.C2H2O4/c1-13(2)19(23)21(28)24-18(26)12-25(3)17-10-9-15(22)11-16(17)20(27)14-7-5-4-6-8-14;3-1(4)2(5)6/h4-11,13,19H,12,23H2,1-3H3,(H,24,26,28);(H,3,4)(H,5,6)/t19-;/m0./s1
InChIKeyNQYJTHHBRYIINV-FYZYNONXSA-N
MW491.93 g/mol
LogP1.79
Rot. Bonds7

About (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid

(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid (PubChem CID 90475753) has the molecular formula C23H26ClN3O7 and a molecular weight of 491.93 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid
PubChem CID90475753
Molecular FormulaC23H26ClN3O7
Molecular Weight491.93 g/mol
Exact Mass491.15
IUPAC Name(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid
SMILESCC(C)[C@H](N)C(=O)NC(=O)CN(C)c1ccc(Cl)cc1C(=O)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C21H24ClN3O3.C2H2O4/c1-13(2)19(23)21(28)24-18(26)12-25(3)17-10-9-15(22)11-16(17)20(27)14-7-5-4-6-8-14;3-1(4)2(5)6/h4-11,13,19H,12,23H2,1-3H3,(H,24,26,28);(H,3,4)(H,5,6)/t19-;/m0./s1
InChIKeyNQYJTHHBRYIINV-FYZYNONXSA-N
XLogP1.79
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide
CID 54068731
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide
CID 3042184
2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]acetamide;hydrobromide
CID 70561655
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide
CID 70559434
(2S)-2-amino-N-[2-(2-benzoyl-N-methylanilino)acetyl]propanamide
CID 54451603
2-amino-N-[2-(2-benzoyl-4-chloro-N-propan-2-ylanilino)acetyl]acetamide
CID 3057617
2-amino-N-[2-(2-benzoyl-4-chloroanilino)acetyl]propanamide
CID 21152776
(2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride
CID 70563004
N-(2-benzoyl-4-chlorophenyl)-N-bromoacetamide
CID 154157817
2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride
CID 3057618
N-(2-benzoyl-4-chlorophenyl)-N-chloroacetamide
CID 139392236
N-(2-benzoyl-4-chlorophenyl)-2-[cyclohexyl(propan-2-yl)amino]-N-methylacetamide;hydrochloride
CID 3053911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid?
The IUPAC name of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid (CID 90475753) is (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid?
The canonical SMILES for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid is CC(C)[C@H](N)C(=O)NC(=O)CN(C)c1ccc(Cl)cc1C(=O)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid?
The InChIKey is NQYJTHHBRYIINV-FYZYNONXSA-N. The full InChI is InChI=1S/C21H24ClN3O3.C2H2O4/c1-13(2)19(23)21(28)24-18(26)12-25(3)17-10-9-15(22)11-16(17)20(27)14-7-5-4-6-8-14;3-1(4)2(5)6/h4-11,13,19H,12,23H2,1-3H3,(H,24,26,28);(H,3,4)(H,5,6)/t19-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid?
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid has a molecular weight of 491.93 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid is sourced from PubChem (CID 90475753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).