(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid

C14H16BrN3O2 — CID 166267203

IUPAC(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid
SMILESCn1cc(Br)c(CN[C@@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C14H16BrN3O2/c1-18-9-11(15)13(17-18)8-16-12(14(19)20)7-10-5-3-2-4-6-10/h2-6,9,12,16H,7-8H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyNHGUFYHCKNVSCI-LBPRGKRZSA-N
MW338.21 g/mol
LogP1.97
Rot. Bonds6

About (2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid

(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid (PubChem CID 166267203) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid
PubChem CID166267203
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid
SMILESCn1cc(Br)c(CN[C@@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C14H16BrN3O2/c1-18-9-11(15)13(17-18)8-16-12(14(19)20)7-10-5-3-2-4-6-10/h2-6,9,12,16H,7-8H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyNHGUFYHCKNVSCI-LBPRGKRZSA-N
XLogP1.97
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid
CID 99779368
(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid
CID 120511532
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 102563008
3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide
CID 167072965
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
2-[(1-methylpyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 103116341
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid (CID 166267203) is (2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid is Cn1cc(Br)c(CN[C@@H](Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid?
The InChIKey is NHGUFYHCKNVSCI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-18-9-11(15)13(17-18)8-16-12(14(19)20)7-10-5-3-2-4-6-10/h2-6,9,12,16H,7-8H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid has a molecular weight of 338.21 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 166267203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).