2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid

C21H33N3O3 — CID 124683757

IUPAC2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)CC(=O)N1CCCN(Cc2ccccc2C)CC1
InChIInChI=1S/C21H33N3O3/c1-4-18(3)24(16-21(26)27)15-20(25)23-11-7-10-22(12-13-23)14-19-9-6-5-8-17(19)2/h5-6,8-9,18H,4,7,10-16H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyUWUBJOGWANLAHX-SFHVURJKSA-N
MW375.51 g/mol
LogP2.21
Rot. Bonds8

About 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid

2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid (PubChem CID 124683757) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid
PubChem CID124683757
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)CC(=O)N1CCCN(Cc2ccccc2C)CC1
InChIInChI=1S/C21H33N3O3/c1-4-18(3)24(16-21(26)27)15-20(25)23-11-7-10-22(12-13-23)14-19-9-6-5-8-17(19)2/h5-6,8-9,18H,4,7,10-16H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyUWUBJOGWANLAHX-SFHVURJKSA-N
XLogP2.21
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110899232
2-[methyl-[(2-methylphenyl)methyl]amino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410001
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
CID 34742958
2-fluoro-1-[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
CID 154706420
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
CID 55409136
N-tert-butyl-2-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]acetamide
CID 8768478
5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56808778
2-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683
1-benzyl-3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
CID 27841214

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid (CID 124683757) is 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid is CC[C@H](C)N(CC(=O)O)CC(=O)N1CCCN(Cc2ccccc2C)CC1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid?
The InChIKey is UWUBJOGWANLAHX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-4-18(3)24(16-21(26)27)15-20(25)23-11-7-10-22(12-13-23)14-19-9-6-5-8-17(19)2/h5-6,8-9,18H,4,7,10-16H2,1-3H3,(H,26,27)/t18-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid?
2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid has a molecular weight of 375.51 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 124683757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).