(2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide

C16H18BrN3O — CID 104984747

IUPAC(2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide
SMILESCc1cc(Br)cnc1NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C16H18BrN3O/c1-11-9-13(17)10-19-15(11)20-16(21)14(18)8-7-12-5-3-2-4-6-12/h2-6,9-10,14H,7-8,18H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyKBMQSGZEGFJYHL-AWEZNQCLSA-N
MW348.24 g/mol
LogP3.05
Rot. Bonds5

About (2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide

(2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide (PubChem CID 104984747) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide
PubChem CID104984747
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide
SMILESCc1cc(Br)cnc1NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C16H18BrN3O/c1-11-9-13(17)10-19-15(11)20-16(21)14(18)8-7-12-5-3-2-4-6-12/h2-6,9-10,14H,7-8,18H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyKBMQSGZEGFJYHL-AWEZNQCLSA-N
XLogP3.05
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 104908962
N-(5-bromo-3-methyl-2-pyridinyl)-2-phenylethanesulfonamide
CID 81422841
(2R)-2-amino-N-(5-bromo-1,3-thiazol-2-yl)-4-phenylbutanamide
CID 87753715
(2S)-2-amino-N-(3-hydroxy-6-methyl-2-pyridinyl)-4-phenylbutanamide
CID 104984764
2-amino-N-(5-methyl-1,2-oxazol-3-yl)-4-phenylbutanamide
CID 114924652
N-(5-amino-3-methyl-2-pyridinyl)-3-phenylpropanamide
CID 112555372
(2R)-2-amino-N-(4-chloro-3-methylphenyl)-4-phenylbutanamide
CID 21341484
(2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide
CID 104983994
(2S)-2-amino-N-(5-chloro-2-pyridinyl)-4-phenylbutanamide
CID 104983845
2-amino-N-(2-chloro-6-methylphenyl)-4-phenylbutanamide
CID 114928777
N-(5-bromo-3-methyl-2-pyridinyl)-2-(2-methoxyphenyl)acetamide
CID 81489105
(2S)-2-amino-N-(1H-imidazol-2-yl)-4-phenylbutanamide
CID 104984386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide (CID 104984747) is (2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide is Cc1cc(Br)cnc1NC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide?
The InChIKey is KBMQSGZEGFJYHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11-9-13(17)10-19-15(11)20-16(21)14(18)8-7-12-5-3-2-4-6-12/h2-6,9-10,14H,7-8,18H2,1H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide?
(2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide has a molecular weight of 348.24 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-phenylbutanamide is sourced from PubChem (CID 104984747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).