(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid

C14H20BrNO2 — CID 70068903

IUPAC(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-10(2)8-13(14(17)18)16(3)9-11-4-6-12(15)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyDVIYSNHLUXOSBZ-ZDUSSCGKSA-N
MW314.22 g/mol
LogP3.38
Rot. Bonds6

About (2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid

(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid (PubChem CID 70068903) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
PubChem CID70068903
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-10(2)8-13(14(17)18)16(3)9-11-4-6-12(15)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyDVIYSNHLUXOSBZ-ZDUSSCGKSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid
CID 54010435
4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid
CID 70068790
4-methyl-2-[methyl(naphthalen-2-ylmethyl)amino]pentanoic acid
CID 22928341
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid
CID 136550093
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067547
2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid
CID 42954019
2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250444
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide
CID 47145310
(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067664
4-[(4-bromophenyl)methyl-methylamino]pentanehydrazide
CID 63579697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid (CID 70068903) is (2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid?
The InChIKey is DVIYSNHLUXOSBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(2)8-13(14(17)18)16(3)9-11-4-6-12(15)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid?
(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 70068903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).