(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide

C25H24ClN3O3 — CID 3042184

IUPAC(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide
SMILESCN(CC(=O)NC(=O)[C@@H](N)Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C25H24ClN3O3/c1-29(16-23(30)28-25(32)21(27)14-17-8-4-2-5-9-17)22-13-12-19(26)15-20(22)24(31)18-10-6-3-7-11-18/h2-13,15,21H,14,16,27H2,1H3,(H,28,30,32)/t21-/m0/s1
InChIKeyJQXDIMDMXRKTDZ-NRFANRHFSA-N
MW449.94 g/mol
LogP3.22
Rot. Bonds8

About (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide

(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide (PubChem CID 3042184) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide
PubChem CID3042184
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide
SMILESCN(CC(=O)NC(=O)[C@@H](N)Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C25H24ClN3O3/c1-29(16-23(30)28-25(32)21(27)14-17-8-4-2-5-9-17)22-13-12-19(26)15-20(22)24(31)18-10-6-3-7-11-18/h2-13,15,21H,14,16,27H2,1H3,(H,28,30,32)/t21-/m0/s1
InChIKeyJQXDIMDMXRKTDZ-NRFANRHFSA-N
XLogP3.22
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methylbutanamide;oxalic acid
CID 90475753
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide
CID 70559434
2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]acetamide;hydrobromide
CID 70561655
(2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride
CID 70563004
(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
N-(2-benzoyl-4-chlorophenyl)-N-bromoacetamide
CID 154157817
N-(2-benzoyl-4-chlorophenyl)-N-chloroacetamide
CID 139392236
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
2-amino-N-[2-(2-benzoyl-4-chloroanilino)acetyl]propanamide
CID 21152776
2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride
CID 3057618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide (CID 3042184) is (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide is CN(CC(=O)NC(=O)[C@@H](N)Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide?
The InChIKey is JQXDIMDMXRKTDZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-29(16-23(30)28-25(32)21(27)14-17-8-4-2-5-9-17)22-13-12-19(26)15-20(22)24(31)18-10-6-3-7-11-18/h2-13,15,21H,14,16,27H2,1H3,(H,28,30,32)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide?
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide has a molecular weight of 449.94 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylpropanamide is sourced from PubChem (CID 3042184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).