(2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride

C16H14BrClF2N2O4 — CID 139290995

IUPAC(2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
InChIInChI=1S/C16H13BrF2N2O4.ClH/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24;/h1-6,13H,7,20H2,(H,21,22)(H,23,24);1H/t13-;/m0./s1
InChIKeyIBCWXGJQAQXHPZ-ZOWNYOTGSA-N
MW451.65 g/mol
LogP3.68
Rot. Bonds6

About (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride

(2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride (PubChem CID 139290995) has the molecular formula C16H14BrClF2N2O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride
PubChem CID139290995
Molecular FormulaC16H14BrClF2N2O4
Molecular Weight451.65 g/mol
Exact Mass449.98
IUPAC Name(2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
InChIInChI=1S/C16H13BrF2N2O4.ClH/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24;/h1-6,13H,7,20H2,(H,21,22)(H,23,24);1H/t13-;/m0./s1
InChIKeyIBCWXGJQAQXHPZ-ZOWNYOTGSA-N
XLogP3.68
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.65
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4,5-difluorophenoxy)aniline
CID 86811267
3-amino-N-(3-bromo-4-fluorophenyl)butanamide
CID 115738294
2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid
CID 91337072
2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
CID 115180932
2-(2-bromo-4-chlorophenoxy)-N-[4-[4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]phenoxy]phenyl]acetamide
CID 5229732
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
3-amino-N-(3,4-difluorophenyl)butanamide
CID 60835672
3-amino-N-[4-(4-ethoxyphenoxy)phenyl]butanamide
CID 119680037
2-amino-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115180967
2-(2-amino-4-bromo-5-fluorophenoxy)-N-(4-fluorophenyl)acetamide
CID 103482895
2-(2-amino-4-bromo-5-fluorophenoxy)-N-(4-bromophenyl)acetamide
CID 103482897
2-(2-bromo-4-methoxyphenoxy)-N-(4-fluorophenyl)acetamide
CID 104704640

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride (CID 139290995) is (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride is Cl.N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride?
The InChIKey is IBCWXGJQAQXHPZ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H13BrF2N2O4.ClH/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24;/h1-6,13H,7,20H2,(H,21,22)(H,23,24);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride?
(2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride has a molecular weight of 451.65 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 139290995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).