(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid

C17H20BrNO2S — CID 120510899

IUPAC(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1ccc(-c2ccc(Br)cc2)s1)C(=O)O
InChIInChI=1S/C17H20BrNO2S/c1-11(2)9-15(17(20)21)19-10-14-7-8-16(22-14)12-3-5-13(18)6-4-12/h3-8,11,15,19H,9-10H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyXEXMUBPSOWONOX-HNNXBMFYSA-N
MW382.32 g/mol
LogP4.77
Rot. Bonds7

About (2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid

(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid (PubChem CID 120510899) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is (2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
PubChem CID120510899
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Name(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1ccc(-c2ccc(Br)cc2)s1)C(=O)O
InChIInChI=1S/C17H20BrNO2S/c1-11(2)9-15(17(20)21)19-10-14-7-8-16(22-14)12-3-5-13(18)6-4-12/h3-8,11,15,19H,9-10H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyXEXMUBPSOWONOX-HNNXBMFYSA-N
XLogP4.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(3-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510018
2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
CID 120510226
(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120510995
(2R)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120511455
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 82894730
4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
CID 122073039
(2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
CID 120510670
N-[(5-phenylthiophen-2-yl)methyl]propan-2-amine
CID 43213873
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510858
3-methyl-N-[(5-phenylthiophen-2-yl)methyl]butanamide
CID 110292483
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
CID 120510810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid (CID 120510899) is (2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCc1ccc(-c2ccc(Br)cc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid?
The InChIKey is XEXMUBPSOWONOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-11(2)9-15(17(20)21)19-10-14-7-8-16(22-14)12-3-5-13(18)6-4-12/h3-8,11,15,19H,9-10H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid?
(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid has a molecular weight of 382.32 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120510899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).