2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate

C18H23N3O3 — CID 70083111

IUPAC2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate
SMILESCN1C=C(C(=O)NCCOC(=O)[C@@H](N)Cc2ccccc2)C=CC1
InChIInChI=1S/C18H23N3O3/c1-21-10-5-8-15(13-21)17(22)20-9-11-24-18(23)16(19)12-14-6-3-2-4-7-14/h2-8,13,16H,9-12,19H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyLPTPJDKTVQMJLR-INIZCTEOSA-N
MW329.40 g/mol
LogP0.60
Rot. Bonds7

About 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate

2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 70083111) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID70083111
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate
SMILESCN1C=C(C(=O)NCCOC(=O)[C@@H](N)Cc2ccccc2)C=CC1
InChIInChI=1S/C18H23N3O3/c1-21-10-5-8-15(13-21)17(22)20-9-11-24-18(23)16(19)12-14-6-3-2-4-7-14/h2-8,13,16H,9-12,19H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyLPTPJDKTVQMJLR-INIZCTEOSA-N
XLogP0.60
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate 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-benzamidoethyl (2S)-2-amino-3-phenylpropanoate
CID 70501076
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate (CID 70083111) is 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate is CN1C=C(C(=O)NCCOC(=O)[C@@H](N)Cc2ccccc2)C=CC1.
What is the InChIKey of 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is LPTPJDKTVQMJLR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-21-10-5-8-15(13-21)17(22)20-9-11-24-18(23)16(19)12-14-6-3-2-4-7-14/h2-8,13,16H,9-12,19H2,1H3,(H,20,22)/t16-/m0/s1.
What are the key properties of 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate?
2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 329.40 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2H-pyridine-5-carbonyl)amino]ethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 70083111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).